Molecule SMILES: NC(=O)C1OC1C1CO1
Rotational constants A, B, C (GHz): 3.04187, 1.03816, 0.95617
Dipole moment mu (Debye): 0.9306
Isotropic polarizability alpha (Bohr^3): 65.79
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 1258.4945
Zero-point vibrational energy (Hartree): 0.123106
Internal energy at 0 K (Hartree): -475.004316
Internal energy at 298.15 K (Hartree): -474.995721
Enthalpy at 298.15 K (Hartree): -474.994777
Free energy at 298.15 K (Hartree): -475.038385
Heat capacity at 298.15 K (cal/mol K): 31.196
Atomization energy at 0 K (kcal/mol): -1563.0916610231
Atomization energy at 298.15 K (kcal/mol): -1571.918202617
Atomization enthalpy at 298.15 K (kcal/mol): -1580.80812262
Atomization free energy at 298.15 K (kcal/mol): -1454.451655362