Molecule SMILES: COC=NCC1(CC1)O
Rotational constants A, B, C (GHz): 3.35662, 0.83816, 0.78899
Dipole moment mu (Debye): 3.6176
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1547.6298
Zero-point vibrational energy (Hartree): 0.167669
Internal energy at 0 K (Hartree): -440.250816
Internal energy at 298.15 K (Hartree): -440.240279
Enthalpy at 298.15 K (Hartree): -440.239335
Free energy at 298.15 K (Hartree): -440.287336
Heat capacity at 298.15 K (cal/mol K): 36.851
Atomization energy at 0 K (kcal/mol): -1853.763242458
Atomization energy at 298.15 K (kcal/mol): -1864.9260000591
Atomization enthalpy at 298.15 K (kcal/mol): -1876.187904082
Atomization free energy at 298.15 K (kcal/mol): -1720.175361484