Molecule SMILES: CNC(=O)C1OC1CO
Rotational constants A, B, C (GHz): 2.66769, 0.99149, 0.89053
Dipole moment mu (Debye): 2.3526
Isotropic polarizability alpha (Bohr^3): 69.62
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1380.4207
Zero-point vibrational energy (Hartree): 0.146186
Internal energy at 0 K (Hartree): -476.223893
Internal energy at 298.15 K (Hartree): -476.213998
Enthalpy at 298.15 K (Hartree): -476.213054
Free energy at 298.15 K (Hartree): -476.259715
Heat capacity at 298.15 K (cal/mol K): 34.37
Atomization energy at 0 K (kcal/mol): -1700.535584802
Atomization energy at 298.15 K (kcal/mol): -1710.3234701841
Atomization enthalpy at 298.15 K (kcal/mol): -1720.399382197
Atomization free energy at 298.15 K (kcal/mol): -1579.624640646