Molecule SMILES: CC1(OCC=C1)C1CN1
Rotational constants A, B, C (GHz): 2.65546, 1.46451, 1.28908
Dipole moment mu (Debye): 2.1659
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1092.6767
Zero-point vibrational energy (Hartree): 0.171163
Internal energy at 0 K (Hartree): -403.125859
Internal energy at 298.15 K (Hartree): -403.117279
Enthalpy at 298.15 K (Hartree): -403.116335
Free energy at 298.15 K (Hartree): -403.159066
Heat capacity at 298.15 K (cal/mol K): 32.871
Atomization energy at 0 K (kcal/mol): -1912.0274531081
Atomization energy at 298.15 K (kcal/mol): -1924.418873331
Atomization enthalpy at 298.15 K (kcal/mol): -1935.680777354
Atomization free energy at 298.15 K (kcal/mol): -1776.616658489