Molecule SMILES: OC1CN=COC1=O
Rotational constants A, B, C (GHz): 3.29606, 2.3141, 1.42484
Dipole moment mu (Debye): 1.2377
Isotropic polarizability alpha (Bohr^3): 54.52
HOMO energy (Hartree): -0.2768
LUMO energy (Hartree): -0.041
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 802.3532
Zero-point vibrational energy (Hartree): 0.096319
Internal energy at 0 K (Hartree): -435.773484
Internal energy at 298.15 K (Hartree): -435.766788
Enthalpy at 298.15 K (Hartree): -435.765844
Free energy at 298.15 K (Hartree): -435.804438
Heat capacity at 298.15 K (cal/mol K): 24.727
Atomization energy at 0 K (kcal/mol): -1322.433174397
Atomization energy at 298.15 K (kcal/mol): -1329.785069841
Atomization enthalpy at 298.15 K (kcal/mol): -1336.896629338
Atomization free energy at 298.15 K (kcal/mol): -1234.336558378