Molecule SMILES: OC1C=CC2C3C1CN23
Rotational constants A, B, C (GHz): 2.93702, 1.72649, 1.44003
Dipole moment mu (Debye): 0.8876
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 948.4313
Zero-point vibrational energy (Hartree): 0.150534
Internal energy at 0 K (Hartree): -401.905765
Internal energy at 298.15 K (Hartree): -401.898776
Enthalpy at 298.15 K (Hartree): -401.897832
Free energy at 298.15 K (Hartree): -401.936866
Heat capacity at 298.15 K (cal/mol K): 28.738
Atomization energy at 0 K (kcal/mol): -1774.259107176
Atomization energy at 298.15 K (kcal/mol): -1785.87178873
Atomization enthalpy at 298.15 K (kcal/mol): -1795.947700743
Atomization free energy at 298.15 K (kcal/mol): -1650.8977403751