Molecule SMILES: CC1C(O)C(=N)OC1=O
Rotational constants A, B, C (GHz): 2.416, 1.65196, 1.12206
Dipole moment mu (Debye): 1.1507
Isotropic polarizability alpha (Bohr^3): 66.02
HOMO energy (Hartree): -0.2806
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1063.186
Zero-point vibrational energy (Hartree): 0.124091
Internal energy at 0 K (Hartree): -475.077999
Internal energy at 298.15 K (Hartree): -475.069635
Enthalpy at 298.15 K (Hartree): -475.068691
Free energy at 298.15 K (Hartree): -475.111141
Heat capacity at 298.15 K (cal/mol K): 30.928
Atomization energy at 0 K (kcal/mol): -1609.32840667
Atomization energy at 298.15 K (kcal/mol): -1618.299902843
Atomization enthalpy at 298.15 K (kcal/mol): -1627.189822846
Atomization free energy at 298.15 K (kcal/mol): -1500.1067001661