Molecule SMILES: OC12CC3CC(C13)C2=O
Rotational constants A, B, C (GHz): 2.65639, 1.95476, 1.38413
Dipole moment mu (Debye): 2.5854
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 938.7723
Zero-point vibrational energy (Hartree): 0.136736
Internal energy at 0 K (Hartree): -421.803625
Internal energy at 298.15 K (Hartree): -421.796466
Enthalpy at 298.15 K (Hartree): -421.795522
Free energy at 298.15 K (Hartree): -421.834933
Heat capacity at 298.15 K (cal/mol K): 28.862
Atomization energy at 0 K (kcal/mol): -1722.4362764111
Atomization energy at 298.15 K (kcal/mol): -1733.053728691
Atomization enthalpy at 298.15 K (kcal/mol): -1742.536644699
Atomization free energy at 298.15 K (kcal/mol): -1605.9423681061