Molecule SMILES: CN=COC=O
Rotational constants A, B, C (GHz): 31.68669, 1.43776, 1.38714
Dipole moment mu (Debye): 4.1826
Isotropic polarizability alpha (Bohr^3): 49.06
HOMO energy (Hartree): -0.2771
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 807.2438
Zero-point vibrational energy (Hartree): 0.082782
Internal energy at 0 K (Hartree): -322.442708
Internal energy at 298.15 K (Hartree): -322.436104
Enthalpy at 298.15 K (Hartree): -322.43516
Free energy at 298.15 K (Hartree): -322.473001
Heat capacity at 298.15 K (cal/mol K): 21.182
Atomization energy at 0 K (kcal/mol): -1059.240212072
Atomization energy at 298.15 K (kcal/mol): -1064.872105347
Atomization enthalpy at 298.15 K (kcal/mol): -1070.798927852
Atomization free energy at 298.15 K (kcal/mol): -989.239073086