Molecule SMILES: NC(=O)CC1(CO)CO1
Rotational constants A, B, C (GHz): 2.1842, 1.46724, 1.01415
Dipole moment mu (Debye): 3.7615
Isotropic polarizability alpha (Bohr^3): 68.17
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1183.3035
Zero-point vibrational energy (Hartree): 0.146929
Internal energy at 0 K (Hartree): -476.233117
Internal energy at 298.15 K (Hartree): -476.223864
Enthalpy at 298.15 K (Hartree): -476.22292
Free energy at 298.15 K (Hartree): -476.267851
Heat capacity at 298.15 K (cal/mol K): 34.095
Atomization energy at 0 K (kcal/mol): -1706.323727818
Atomization energy at 298.15 K (kcal/mol): -1716.514473978
Atomization enthalpy at 298.15 K (kcal/mol): -1726.590385991
Atomization free energy at 298.15 K (kcal/mol): -1584.7300538701