Molecule SMILES: O=C1C2CC2C2CN12
Rotational constants A, B, C (GHz): 3.10552, 2.72782, 1.78793
Dipole moment mu (Debye): 4.1487
Isotropic polarizability alpha (Bohr^3): 63.92
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 744.1494
Zero-point vibrational energy (Hartree): 0.120927
Internal energy at 0 K (Hartree): -362.646329
Internal energy at 298.15 K (Hartree): -362.640304
Enthalpy at 298.15 K (Hartree): -362.63936
Free energy at 298.15 K (Hartree): -362.676303
Heat capacity at 298.15 K (cal/mol K): 24.132
Atomization energy at 0 K (kcal/mol): -1515.651353114
Atomization energy at 298.15 K (kcal/mol): -1525.202667603
Atomization enthalpy at 298.15 K (kcal/mol): -1533.50021911
Atomization free energy at 298.15 K (kcal/mol): -1414.080863847