Molecule SMILES: C[NH2+]C1(CC1C)C([O-])=O
Rotational constants A, B, C (GHz): 1.95144, 1.50544, 1.07105
Dipole moment mu (Debye): 5.3469
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1222.1984
Zero-point vibrational energy (Hartree): 0.17024
Internal energy at 0 K (Hartree): -440.308127
Internal energy at 298.15 K (Hartree): -440.298464
Enthalpy at 298.15 K (Hartree): -440.29752
Free energy at 298.15 K (Hartree): -440.342783
Heat capacity at 298.15 K (cal/mol K): 35.622
Atomization energy at 0 K (kcal/mol): -1889.7264107571
Atomization energy at 298.15 K (kcal/mol): -1901.4376112241
Atomization enthalpy at 298.15 K (kcal/mol): -1912.6995152471
Atomization free energy at 298.15 K (kcal/mol): -1754.9688530071