Molecule SMILES: CC12OC(=N)C1C2C=O
Rotational constants A, B, C (GHz): 2.21719, 1.50634, 1.05912
Dipole moment mu (Debye): 3.5095
Isotropic polarizability alpha (Bohr^3): 72.82
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1142.8918
Zero-point vibrational energy (Hartree): 0.122347
Internal energy at 0 K (Hartree): -437.869442
Internal energy at 298.15 K (Hartree): -437.861055
Enthalpy at 298.15 K (Hartree): -437.86011
Free energy at 298.15 K (Hartree): -437.90271
Heat capacity at 298.15 K (cal/mol K): 30.839
Atomization energy at 0 K (kcal/mol): -1615.13286492
Atomization energy at 298.15 K (kcal/mol): -1624.0905558951
Atomization enthalpy at 298.15 K (kcal/mol): -1632.979848389
Atomization free energy at 298.15 K (kcal/mol): -1506.246248222