Molecule SMILES: CC1(CO)CN=CO1
Rotational constants A, B, C (GHz): 3.52422, 1.68639, 1.55296
Dipole moment mu (Debye): 0.5348
Isotropic polarizability alpha (Bohr^3): 63.56
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 889.7035
Zero-point vibrational energy (Hartree): 0.142359
Internal energy at 0 K (Hartree): -401.016134
Internal energy at 298.15 K (Hartree): -401.008238
Enthalpy at 298.15 K (Hartree): -401.007294
Free energy at 298.15 K (Hartree): -401.04849
Heat capacity at 298.15 K (cal/mol K): 29.216
Atomization energy at 0 K (kcal/mol): -1610.6888461821
Atomization energy at 298.15 K (kcal/mol): -1620.842569311
Atomization enthalpy at 298.15 K (kcal/mol): -1630.326112828
Atomization free energy at 298.15 K (kcal/mol): -1496.986097909