Molecule SMILES: CC1NC1(C=O)C1CO1
Rotational constants A, B, C (GHz): 2.55665, 1.30311, 1.07646
Dipole moment mu (Debye): 3.2204
Isotropic polarizability alpha (Bohr^3): 73.7
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1189.1098
Zero-point vibrational energy (Hartree): 0.145692
Internal energy at 0 K (Hartree): -439.039827
Internal energy at 298.15 K (Hartree): -439.030772
Enthalpy at 298.15 K (Hartree): -439.029828
Free energy at 298.15 K (Hartree): -439.073951
Heat capacity at 298.15 K (cal/mol K): 32.864
Atomization energy at 0 K (kcal/mol): -1721.708365971
Atomization energy at 298.15 K (kcal/mol): -1732.0239864221
Atomization enthalpy at 298.15 K (kcal/mol): -1742.099898435
Atomization free energy at 298.15 K (kcal/mol): -1599.987935205