Molecule SMILES: NC(=O)C1OC2CC2O1
Rotational constants A, B, C (GHz): 3.8241, 1.23774, 1.1124
Dipole moment mu (Debye): 4.1819
Isotropic polarizability alpha (Bohr^3): 64.46
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1095.663
Zero-point vibrational energy (Hartree): 0.124201
Internal energy at 0 K (Hartree): -475.02346
Internal energy at 298.15 K (Hartree): -475.015501
Enthalpy at 298.15 K (Hartree): -475.014557
Free energy at 298.15 K (Hartree): -475.056674
Heat capacity at 298.15 K (cal/mol K): 29.865
Atomization energy at 0 K (kcal/mol): -1575.1046933191
Atomization energy at 298.15 K (kcal/mol): -1584.330330637
Atomization enthalpy at 298.15 K (kcal/mol): -1593.22025064
Atomization free energy at 298.15 K (kcal/mol): -1465.928167463