Molecule SMILES: OCCC1C2CCCN12
Rotational constants A, B, C (GHz): 3.06667, 0.94652, 0.9132
Dipole moment mu (Debye): 1.8551
Isotropic polarizability alpha (Bohr^3): 81.41
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 1412.9051
Zero-point vibrational energy (Hartree): 0.19567
Internal energy at 0 K (Hartree): -404.322862
Internal energy at 298.15 K (Hartree): -404.313637
Enthalpy at 298.15 K (Hartree): -404.312693
Free energy at 298.15 K (Hartree): -404.357984
Heat capacity at 298.15 K (cal/mol K): 34.085
Atomization energy at 0 K (kcal/mol): -2035.3059887211
Atomization energy at 298.15 K (kcal/mol): -2049.0697711271
Atomization enthalpy at 298.15 K (kcal/mol): -2061.51766716
Atomization free energy at 298.15 K (kcal/mol): -1887.7259120651