Molecule SMILES: CC1(CO1)C1CN=CO1
Rotational constants A, B, C (GHz): 3.51877, 1.19833, 1.15758
Dipole moment mu (Debye): 1.9587
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1123.4972
Zero-point vibrational energy (Hartree): 0.147662
Internal energy at 0 K (Hartree): -439.078986
Internal energy at 298.15 K (Hartree): -439.070651
Enthalpy at 298.15 K (Hartree): -439.069707
Free energy at 298.15 K (Hartree): -439.112645
Heat capacity at 298.15 K (cal/mol K): 30.686
Atomization energy at 0 K (kcal/mol): -1746.2809909021
Atomization energy at 298.15 K (kcal/mol): -1757.048417833
Atomization enthalpy at 298.15 K (kcal/mol): -1767.124329846
Atomization free energy at 298.15 K (kcal/mol): -1624.268768451