Molecule SMILES: CC1(OCC1=O)C(N)=O
Rotational constants A, B, C (GHz): 2.24137, 1.50449, 1.35163
Dipole moment mu (Debye): 4.0158
Isotropic polarizability alpha (Bohr^3): 66.05
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 1038.7405
Zero-point vibrational energy (Hartree): 0.121878
Internal energy at 0 K (Hartree): -475.056203
Internal energy at 298.15 K (Hartree): -475.0471
Enthalpy at 298.15 K (Hartree): -475.046156
Free energy at 298.15 K (Hartree): -475.090311
Heat capacity at 298.15 K (cal/mol K): 32.874
Atomization energy at 0 K (kcal/mol): -1595.6512205061
Atomization energy at 298.15 K (kcal/mol): -1604.158987528
Atomization enthalpy at 298.15 K (kcal/mol): -1613.048907531
Atomization free energy at 298.15 K (kcal/mol): -1487.035687696