Molecule SMILES: O=C1CN2CC2C=CN1
Rotational constants A, B, C (GHz): 2.6586, 1.74249, 1.24129
Dipole moment mu (Debye): 3.2861
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.2104
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.1942
Electronic spatial extent r2 (Bohr^2): 1005.2417
Zero-point vibrational energy (Hartree): 0.138684
Internal energy at 0 K (Hartree): -418.01212
Internal energy at 298.15 K (Hartree): -418.004683
Enthalpy at 298.15 K (Hartree): -418.003739
Free energy at 298.15 K (Hartree): -418.044098
Heat capacity at 298.15 K (cal/mol K): 29.045
Atomization energy at 0 K (kcal/mol): -1692.393655527
Atomization energy at 298.15 K (kcal/mol): -1702.836032796
Atomization enthalpy at 298.15 K (kcal/mol): -1712.318948804
Atomization free energy at 298.15 K (kcal/mol): -1575.959988086