Molecule SMILES: O=CC12C=CC3C1CN23
Rotational constants A, B, C (GHz): 3.04846, 1.81373, 1.30973
Dipole moment mu (Debye): 2.9008
Isotropic polarizability alpha (Bohr^3): 73.41
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.1877
Electronic spatial extent r2 (Bohr^2): 944.9688
Zero-point vibrational energy (Hartree): 0.124716
Internal energy at 0 K (Hartree): -400.66452
Internal energy at 298.15 K (Hartree): -400.657677
Enthalpy at 298.15 K (Hartree): -400.656732
Free energy at 298.15 K (Hartree): -400.695913
Heat capacity at 298.15 K (cal/mol K): 27.197
Atomization energy at 0 K (kcal/mol): -1623.218318385
Atomization energy at 298.15 K (kcal/mol): -1633.1455107651
Atomization enthalpy at 298.15 K (kcal/mol): -1642.034803259
Atomization free energy at 298.15 K (kcal/mol): -1513.4111459841