Molecule SMILES: CC12C(O)C1OC2C#N
Rotational constants A, B, C (GHz): 2.236, 1.5561, 1.35577
Dipole moment mu (Debye): 4.7956
Isotropic polarizability alpha (Bohr^3): 68.91
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1030.8858
Zero-point vibrational energy (Hartree): 0.122761
Internal energy at 0 K (Hartree): -437.843696
Internal energy at 298.15 K (Hartree): -437.835187
Enthalpy at 298.15 K (Hartree): -437.834242
Free energy at 298.15 K (Hartree): -437.876682
Heat capacity at 298.15 K (cal/mol K): 31.431
Atomization energy at 0 K (kcal/mol): -1598.9770182061
Atomization energy at 298.15 K (kcal/mol): -1607.858153083
Atomization enthalpy at 298.15 K (kcal/mol): -1616.747445577
Atomization free energy at 298.15 K (kcal/mol): -1489.91344397