Molecule SMILES: COC1(CN=CO1)C=O
Rotational constants A, B, C (GHz): 2.14763, 1.70793, 1.23211
Dipole moment mu (Debye): 3.1304
Isotropic polarizability alpha (Bohr^3): 65.52
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0488
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1048.8765
Zero-point vibrational energy (Hartree): 0.122463
Internal energy at 0 K (Hartree): -475.028417
Internal energy at 298.15 K (Hartree): -475.019687
Enthalpy at 298.15 K (Hartree): -475.018743
Free energy at 298.15 K (Hartree): -475.062793
Heat capacity at 298.15 K (cal/mol K): 30.504
Atomization energy at 0 K (kcal/mol): -1578.215255432
Atomization energy at 298.15 K (kcal/mol): -1586.957083311
Atomization enthalpy at 298.15 K (kcal/mol): -1595.847003314
Atomization free energy at 298.15 K (kcal/mol): -1469.767895034