Molecule SMILES: CC1CN=COCO1
Rotational constants A, B, C (GHz): 3.58609, 1.89915, 1.3158
Dipole moment mu (Debye): 1.6697
Isotropic polarizability alpha (Bohr^3): 65.83
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 924.8657
Zero-point vibrational energy (Hartree): 0.143333
Internal energy at 0 K (Hartree): -401.003957
Internal energy at 298.15 K (Hartree): -400.996467
Enthalpy at 298.15 K (Hartree): -400.995523
Free energy at 298.15 K (Hartree): -401.035796
Heat capacity at 298.15 K (cal/mol K): 27.768
Atomization energy at 0 K (kcal/mol): -1603.047669089
Atomization energy at 298.15 K (kcal/mol): -1613.456160872
Atomization enthalpy at 298.15 K (kcal/mol): -1622.939704389
Atomization free energy at 298.15 K (kcal/mol): -1489.020498663