Molecule SMILES: CC[NH+]1CCC1C([O-])=O
Rotational constants A, B, C (GHz): 2.05151, 1.47731, 1.03093
Dipole moment mu (Debye): 5.0007
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1229.2373
Zero-point vibrational energy (Hartree): 0.171
Internal energy at 0 K (Hartree): -440.305984
Internal energy at 298.15 K (Hartree): -440.296819
Enthalpy at 298.15 K (Hartree): -440.295875
Free energy at 298.15 K (Hartree): -440.34046
Heat capacity at 298.15 K (cal/mol K): 33.457
Atomization energy at 0 K (kcal/mol): -1888.3816589701
Atomization energy at 298.15 K (kcal/mol): -1900.4053589191
Atomization enthalpy at 298.15 K (kcal/mol): -1911.6672629421
Atomization free energy at 298.15 K (kcal/mol): -1753.5111496001