Molecule SMILES: COC=NC1CCCC1
Rotational constants A, B, C (GHz): 5.40339, 0.65209, 0.61664
Dipole moment mu (Debye): 2.7313
Isotropic polarizability alpha (Bohr^3): 88.78
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1884.3756
Zero-point vibrational energy (Hartree): 0.194187
Internal energy at 0 K (Hartree): -404.36046
Internal energy at 298.15 K (Hartree): -404.350414
Enthalpy at 298.15 K (Hartree): -404.349469
Free energy at 298.15 K (Hartree): -404.398478
Heat capacity at 298.15 K (cal/mol K): 34.892
Atomization energy at 0 K (kcal/mol): -2058.899072103
Atomization energy at 298.15 K (kcal/mol): -2072.1476696201
Atomization enthalpy at 298.15 K (kcal/mol): -2084.594938144
Atomization free energy at 298.15 K (kcal/mol): -1913.136261511