Molecule SMILES: CC1CC23OC(C12)C3=O
Rotational constants A, B, C (GHz): 4.09744, 1.30338, 1.20845
Dipole moment mu (Debye): 2.9932
Isotropic polarizability alpha (Bohr^3): 74.56
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1056.2926
Zero-point vibrational energy (Hartree): 0.134512
Internal energy at 0 K (Hartree): -421.717434
Internal energy at 298.15 K (Hartree): -421.709748
Enthalpy at 298.15 K (Hartree): -421.708804
Free energy at 298.15 K (Hartree): -421.749486
Heat capacity at 298.15 K (cal/mol K): 29.887
Atomization energy at 0 K (kcal/mol): -1668.3506481921
Atomization energy at 298.15 K (kcal/mol): -1678.637403229
Atomization enthalpy at 298.15 K (kcal/mol): -1688.120319237
Atomization free energy at 298.15 K (kcal/mol): -1552.323606583