Molecule SMILES: CC1OC(=O)C1C(N)=O
Rotational constants A, B, C (GHz): 2.14186, 1.73822, 1.06342
Dipole moment mu (Debye): 0.9162
Isotropic polarizability alpha (Bohr^3): 64.93
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 1097.0302
Zero-point vibrational energy (Hartree): 0.123758
Internal energy at 0 K (Hartree): -475.091044
Internal energy at 298.15 K (Hartree): -475.08233
Enthalpy at 298.15 K (Hartree): -475.081386
Free energy at 298.15 K (Hartree): -475.124887
Heat capacity at 298.15 K (cal/mol K): 31.652
Atomization energy at 0 K (kcal/mol): -1617.5142615751
Atomization energy at 298.15 K (kcal/mol): -1626.2661295981
Atomization enthalpy at 298.15 K (kcal/mol): -1635.1560496011
Atomization free energy at 298.15 K (kcal/mol): -1508.73243888