Molecule SMILES: CC(=NO)C1(CN1)C=O
Rotational constants A, B, C (GHz): 2.30363, 1.33861, 1.01336
Dipole moment mu (Debye): 2.7076
Isotropic polarizability alpha (Bohr^3): 73.03
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1198.3019
Zero-point vibrational energy (Hartree): 0.133243
Internal energy at 0 K (Hartree): -455.084936
Internal energy at 298.15 K (Hartree): -455.075393
Enthalpy at 298.15 K (Hartree): -455.074449
Free energy at 298.15 K (Hartree): -455.119919
Heat capacity at 298.15 K (cal/mol K): 34.021
Atomization energy at 0 K (kcal/mol): -1601.4104981081
Atomization energy at 298.15 K (kcal/mol): -1610.530713914
Atomization enthalpy at 298.15 K (kcal/mol): -1620.013629922
Atomization free energy at 298.15 K (kcal/mol): -1486.60647154