Molecule SMILES: OCC1NC(=O)C1CO
Rotational constants A, B, C (GHz): 2.73708, 1.10864, 0.8602
Dipole moment mu (Debye): 4.5257
Isotropic polarizability alpha (Bohr^3): 68.95
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 1322.6053
Zero-point vibrational energy (Hartree): 0.147304
Internal energy at 0 K (Hartree): -476.229496
Internal energy at 298.15 K (Hartree): -476.220119
Enthalpy at 298.15 K (Hartree): -476.219174
Free energy at 298.15 K (Hartree): -476.264172
Heat capacity at 298.15 K (cal/mol K): 33.724
Atomization energy at 0 K (kcal/mol): -1704.051517729
Atomization energy at 298.15 K (kcal/mol): -1714.1644527731
Atomization enthalpy at 298.15 K (kcal/mol): -1724.239737277
Atomization free energy at 298.15 K (kcal/mol): -1582.421448259