Molecule SMILES: OC1(COC(=N)C1)C=O
Rotational constants A, B, C (GHz): 3.23492, 1.15212, 1.10554
Dipole moment mu (Debye): 1.426
Isotropic polarizability alpha (Bohr^3): 66.96
HOMO energy (Hartree): -0.2722
LUMO energy (Hartree): -0.053
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1134.4094
Zero-point vibrational energy (Hartree): 0.123549
Internal energy at 0 K (Hartree): -475.048312
Internal energy at 298.15 K (Hartree): -475.040083
Enthalpy at 298.15 K (Hartree): -475.039139
Free energy at 298.15 K (Hartree): -475.081477
Heat capacity at 298.15 K (cal/mol K): 30.565
Atomization energy at 0 K (kcal/mol): -1590.6995469871
Atomization energy at 298.15 K (kcal/mol): -1599.755756875
Atomization enthalpy at 298.15 K (kcal/mol): -1608.645676878
Atomization free energy at 298.15 K (kcal/mol): -1481.49227319