Molecule SMILES: CC(C=O)C12CC1CC2
Rotational constants A, B, C (GHz): 2.56004, 1.29079, 1.04307
Dipole moment mu (Debye): 2.3924
Isotropic polarizability alpha (Bohr^3): 82.76
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1240.4328
Zero-point vibrational energy (Hartree): 0.181208
Internal energy at 0 K (Hartree): -387.073261
Internal energy at 298.15 K (Hartree): -387.063971
Enthalpy at 298.15 K (Hartree): -387.063027
Free energy at 298.15 K (Hartree): -387.108123
Heat capacity at 298.15 K (cal/mol K): 34.455
Atomization energy at 0 K (kcal/mol): -2027.6259060701
Atomization energy at 298.15 K (kcal/mol): -2040.460975156
Atomization enthalpy at 298.15 K (kcal/mol): -2052.315875184
Atomization free energy at 298.15 K (kcal/mol): -1886.876264879