Molecule SMILES: OC1CC2C1C1CN21
Rotational constants A, B, C (GHz): 4.67253, 1.73221, 1.6098
Dipole moment mu (Debye): 2.0267
Isotropic polarizability alpha (Bohr^3): 66.66
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.065
HOMO-LUMO gap (Hartree): 0.2891
Electronic spatial extent r2 (Bohr^2): 837.7401
Zero-point vibrational energy (Hartree): 0.143251
Internal energy at 0 K (Hartree): -363.778874
Internal energy at 298.15 K (Hartree): -363.77226
Enthalpy at 298.15 K (Hartree): -363.771316
Free energy at 298.15 K (Hartree): -363.809265
Heat capacity at 298.15 K (cal/mol K): 26.82
Atomization energy at 0 K (kcal/mol): -1598.481913605
Atomization energy at 298.15 K (kcal/mol): -1609.4407307811
Atomization enthalpy at 298.15 K (kcal/mol): -1618.924274298
Atomization free energy at 298.15 K (kcal/mol): -1483.8021338191