Molecule SMILES: N=C1OCC(O1)C1CO1
Rotational constants A, B, C (GHz): 3.51085, 1.23731, 1.05579
Dipole moment mu (Debye): 4.0648
Isotropic polarizability alpha (Bohr^3): 66.02
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0533
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 1131.1384
Zero-point vibrational energy (Hartree): 0.125141
Internal energy at 0 K (Hartree): -475.012819
Internal energy at 298.15 K (Hartree): -475.005082
Enthalpy at 298.15 K (Hartree): -475.004138
Free energy at 298.15 K (Hartree): -475.046205
Heat capacity at 298.15 K (cal/mol K): 28.01
Atomization energy at 0 K (kcal/mol): -1568.42737005
Atomization energy at 298.15 K (kcal/mol): -1577.7923143661
Atomization enthalpy at 298.15 K (kcal/mol): -1586.682234369
Atomization free energy at 298.15 K (kcal/mol): -1459.358775742