Molecule SMILES: OC1CC(O)C1NC=O
Rotational constants A, B, C (GHz): 2.78818, 1.13935, 1.03872
Dipole moment mu (Debye): 1.6669
Isotropic polarizability alpha (Bohr^3): 69.76
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1212.4865
Zero-point vibrational energy (Hartree): 0.147821
Internal energy at 0 K (Hartree): -476.229942
Internal energy at 298.15 K (Hartree): -476.22118
Enthalpy at 298.15 K (Hartree): -476.220236
Free energy at 298.15 K (Hartree): -476.263908
Heat capacity at 298.15 K (cal/mol K): 32.781
Atomization energy at 0 K (kcal/mol): -1704.3313867431
Atomization energy at 298.15 K (kcal/mol): -1714.830239822
Atomization enthalpy at 298.15 K (kcal/mol): -1724.906151835
Atomization free energy at 298.15 K (kcal/mol): -1582.2557858831