Molecule SMILES: CN=C(CC1CC1)OC
Rotational constants A, B, C (GHz): 3.12944, 0.96239, 0.80261
Dipole moment mu (Debye): 1.7859
Isotropic polarizability alpha (Bohr^3): 85.21
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1514.9507
Zero-point vibrational energy (Hartree): 0.192
Internal energy at 0 K (Hartree): -404.325759
Internal energy at 298.15 K (Hartree): -404.315029
Enthalpy at 298.15 K (Hartree): -404.314085
Free energy at 298.15 K (Hartree): -404.363073
Heat capacity at 298.15 K (cal/mol K): 37.459
Atomization energy at 0 K (kcal/mol): -2037.1238822941
Atomization energy at 298.15 K (kcal/mol): -2049.9432636551
Atomization enthalpy at 298.15 K (kcal/mol): -2062.391159688
Atomization free energy at 298.15 K (kcal/mol): -1890.9193053661