Molecule SMILES: NC(=O)C1OCC1CO
Rotational constants A, B, C (GHz): 2.30519, 1.29121, 0.97901
Dipole moment mu (Debye): 3.5833
Isotropic polarizability alpha (Bohr^3): 67.51
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1227.8
Zero-point vibrational energy (Hartree): 0.14709
Internal energy at 0 K (Hartree): -476.227192
Internal energy at 298.15 K (Hartree): -476.21772
Enthalpy at 298.15 K (Hartree): -476.216776
Free energy at 298.15 K (Hartree): -476.262391
Heat capacity at 298.15 K (cal/mol K): 33.787
Atomization energy at 0 K (kcal/mol): -1702.6057369931
Atomization energy at 298.15 K (kcal/mol): -1712.659058682
Atomization enthalpy at 298.15 K (kcal/mol): -1722.734970695
Atomization free energy at 298.15 K (kcal/mol): -1581.30385473