Molecule SMILES: CC1CC(O)CN=CO1
Rotational constants A, B, C (GHz): 2.22843, 1.48383, 0.9354
Dipole moment mu (Debye): 1.4017
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1255.971
Zero-point vibrational energy (Hartree): 0.17116
Internal energy at 0 K (Hartree): -440.29264
Internal energy at 298.15 K (Hartree): -440.283596
Enthalpy at 298.15 K (Hartree): -440.282651
Free energy at 298.15 K (Hartree): -440.326526
Heat capacity at 298.15 K (cal/mol K): 33.972
Atomization energy at 0 K (kcal/mol): -1880.0081788741
Atomization energy at 298.15 K (kcal/mol): -1892.107807412
Atomization enthalpy at 298.15 K (kcal/mol): -1903.369083926
Atomization free energy at 298.15 K (kcal/mol): -1744.767439194