Molecule SMILES: CC1NC(=O)C1C1CO1
Rotational constants A, B, C (GHz): 2.19252, 1.73294, 1.14861
Dipole moment mu (Debye): 3.4743
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 1093.6063
Zero-point vibrational energy (Hartree): 0.147186
Internal energy at 0 K (Hartree): -439.085935
Internal energy at 298.15 K (Hartree): -439.077277
Enthalpy at 298.15 K (Hartree): -439.076332
Free energy at 298.15 K (Hartree): -439.11951
Heat capacity at 298.15 K (cal/mol K): 31.933
Atomization energy at 0 K (kcal/mol): -1750.6415509431
Atomization energy at 298.15 K (kcal/mol): -1761.206292467
Atomization enthalpy at 298.15 K (kcal/mol): -1771.281576971
Atomization free energy at 298.15 K (kcal/mol): -1628.576617736