Molecule SMILES: CCC1C([NH3+])C1C([O-])=O
Rotational constants A, B, C (GHz): 1.77186, 1.5687, 1.10513
Dipole moment mu (Debye): 6.3124
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1212.5836
Zero-point vibrational energy (Hartree): 0.171712
Internal energy at 0 K (Hartree): -440.312396
Internal energy at 298.15 K (Hartree): -440.303105
Enthalpy at 298.15 K (Hartree): -440.302161
Free energy at 298.15 K (Hartree): -440.346715
Heat capacity at 298.15 K (cal/mol K): 34.686
Atomization energy at 0 K (kcal/mol): -1892.4052466781
Atomization energy at 298.15 K (kcal/mol): -1904.3498804931
Atomization enthalpy at 298.15 K (kcal/mol): -1915.611784516
Atomization free energy at 298.15 K (kcal/mol): -1757.4362183951