Molecule SMILES: N=C1OCC1CC1CO1
Rotational constants A, B, C (GHz): 3.67439, 0.91822, 0.80144
Dipole moment mu (Debye): 2.8358
Isotropic polarizability alpha (Bohr^3): 73.02
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1413.609
Zero-point vibrational energy (Hartree): 0.147677
Internal energy at 0 K (Hartree): -439.056559
Internal energy at 298.15 K (Hartree): -439.048087
Enthalpy at 298.15 K (Hartree): -439.047143
Free energy at 298.15 K (Hartree): -439.090777
Heat capacity at 298.15 K (cal/mol K): 30.669
Atomization energy at 0 K (kcal/mol): -1732.207846559
Atomization energy at 298.15 K (kcal/mol): -1742.8893047571
Atomization enthalpy at 298.15 K (kcal/mol): -1752.96521677
Atomization free energy at 298.15 K (kcal/mol): -1610.546401639