Molecule SMILES: O=C1C2C3C=CC1CN23
Rotational constants A, B, C (GHz): 2.67722, 1.99642, 1.79079
Dipole moment mu (Debye): 2.3633
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.1975
Electronic spatial extent r2 (Bohr^2): 843.2087
Zero-point vibrational energy (Hartree): 0.127771
Internal energy at 0 K (Hartree): -400.758444
Internal energy at 298.15 K (Hartree): -400.752322
Enthalpy at 298.15 K (Hartree): -400.751378
Free energy at 298.15 K (Hartree): -400.788673
Heat capacity at 298.15 K (cal/mol K): 25.686
Atomization energy at 0 K (kcal/mol): -1682.1564737011
Atomization energy at 298.15 K (kcal/mol): -1692.5361000701
Atomization enthalpy at 298.15 K (kcal/mol): -1701.426020073
Atomization free energy at 298.15 K (kcal/mol): -1571.6188808241