Molecule SMILES: CNC(=O)C1C(O)C1O
Rotational constants A, B, C (GHz): 3.05019, 1.06471, 1.02474
Dipole moment mu (Debye): 5.076
Isotropic polarizability alpha (Bohr^3): 71.64
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 1262.1729
Zero-point vibrational energy (Hartree): 0.146731
Internal energy at 0 K (Hartree): -476.233254
Internal energy at 298.15 K (Hartree): -476.223854
Enthalpy at 298.15 K (Hartree): -476.22291
Free energy at 298.15 K (Hartree): -476.267976
Heat capacity at 298.15 K (cal/mol K): 34.35
Atomization energy at 0 K (kcal/mol): -1706.409696551
Atomization energy at 298.15 K (kcal/mol): -1716.5081988881
Atomization enthalpy at 298.15 K (kcal/mol): -1726.584110901
Atomization free energy at 298.15 K (kcal/mol): -1584.808492495