Molecule SMILES: CC1(O)CC1(O)C1CN1
Rotational constants A, B, C (GHz): 2.83785, 1.22719, 1.09527
Dipole moment mu (Debye): 3.514
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 1207.2743
Zero-point vibrational energy (Hartree): 0.1687
Internal energy at 0 K (Hartree): -440.235426
Internal energy at 298.15 K (Hartree): -440.22577
Enthalpy at 298.15 K (Hartree): -440.224826
Free energy at 298.15 K (Hartree): -440.269372
Heat capacity at 298.15 K (cal/mol K): 36.969
Atomization energy at 0 K (kcal/mol): -1844.1058789481
Atomization energy at 298.15 K (kcal/mol): -1855.821471978
Atomization enthalpy at 298.15 K (kcal/mol): -1867.083376001
Atomization free energy at 298.15 K (kcal/mol): -1708.902789808