Molecule SMILES: CNC(=O)CC1CO1
Rotational constants A, B, C (GHz): 3.97121, 1.29035, 1.02537
Dipole moment mu (Debye): 3.042
Isotropic polarizability alpha (Bohr^3): 65.99
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1136.9056
Zero-point vibrational energy (Hartree): 0.141561
Internal energy at 0 K (Hartree): -401.009747
Internal energy at 298.15 K (Hartree): -401.001025
Enthalpy at 298.15 K (Hartree): -401.000081
Free energy at 298.15 K (Hartree): -401.043988
Heat capacity at 298.15 K (cal/mol K): 30.131
Atomization energy at 0 K (kcal/mol): -1606.680946199
Atomization energy at 298.15 K (kcal/mol): -1616.316346894
Atomization enthalpy at 298.15 K (kcal/mol): -1625.799890411
Atomization free energy at 298.15 K (kcal/mol): -1494.161052391