Molecule SMILES: O=CN1C2CC1C=C2
Rotational constants A, B, C (GHz): 4.94308, 1.67627, 1.63233
Dipole moment mu (Debye): 4.0817
Isotropic polarizability alpha (Bohr^3): 66.85
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0113
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 819.9304
Zero-point vibrational energy (Hartree): 0.120118
Internal energy at 0 K (Hartree): -362.628797
Internal energy at 298.15 K (Hartree): -362.622527
Enthalpy at 298.15 K (Hartree): -362.621582
Free energy at 298.15 K (Hartree): -362.659313
Heat capacity at 298.15 K (cal/mol K): 24.428
Atomization energy at 0 K (kcal/mol): -1504.649865326
Atomization energy at 298.15 K (kcal/mol): -1514.04744011
Atomization enthalpy at 298.15 K (kcal/mol): -1522.344364108
Atomization free energy at 298.15 K (kcal/mol): -1403.419485937