Molecule SMILES: CC1OC2CC1C2=O
Rotational constants A, B, C (GHz): 3.07945, 2.25361, 1.80578
Dipole moment mu (Debye): 2.5611
Isotropic polarizability alpha (Bohr^3): 64.33
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 793.97
Zero-point vibrational energy (Hartree): 0.130781
Internal energy at 0 K (Hartree): -383.730265
Internal energy at 298.15 K (Hartree): -383.723454
Enthalpy at 298.15 K (Hartree): -383.72251
Free energy at 298.15 K (Hartree): -383.761073
Heat capacity at 298.15 K (cal/mol K): 26.455
Atomization energy at 0 K (kcal/mol): -1580.250267119
Atomization energy at 298.15 K (kcal/mol): -1590.196912278
Atomization enthalpy at 298.15 K (kcal/mol): -1599.08745979
Atomization free energy at 298.15 K (kcal/mol): -1472.569722719