Molecule SMILES: CC1CC1C1=NON=C1
Rotational constants A, B, C (GHz): 3.71124, 1.08926, 1.0179
Dipole moment mu (Debye): 4.1316
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): -0.0407
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1211.4853
Zero-point vibrational energy (Hartree): 0.136401
Internal energy at 0 K (Hartree): -417.959656
Internal energy at 298.15 K (Hartree): -417.951762
Enthalpy at 298.15 K (Hartree): -417.950818
Free energy at 298.15 K (Hartree): -417.992745
Heat capacity at 298.15 K (cal/mol K): 29.363
Atomization energy at 0 K (kcal/mol): -1659.472023351
Atomization energy at 298.15 K (kcal/mol): -1669.627629007
Atomization enthalpy at 298.15 K (kcal/mol): -1679.1105450151
Atomization free energy at 298.15 K (kcal/mol): -1543.7355184091