Molecule SMILES: CC1CCC2NC2C1O
Rotational constants A, B, C (GHz): 2.46214, 1.61275, 1.16356
Dipole moment mu (Debye): 2.7942
Isotropic polarizability alpha (Bohr^3): 80.86
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0634
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 1136.4993
Zero-point vibrational energy (Hartree): 0.196936
Internal energy at 0 K (Hartree): -404.346259
Internal energy at 298.15 K (Hartree): -404.33788
Enthalpy at 298.15 K (Hartree): -404.336935
Free energy at 298.15 K (Hartree): -404.378827
Heat capacity at 298.15 K (cal/mol K): 33.865
Atomization energy at 0 K (kcal/mol): -2049.987816794
Atomization energy at 298.15 K (kcal/mol): -2064.282471814
Atomization enthalpy at 298.15 K (kcal/mol): -2076.729740338
Atomization free energy at 298.15 K (kcal/mol): -1900.8050821521