Molecule SMILES: OC12CC3C(CC13)C2=O
Rotational constants A, B, C (GHz): 2.43934, 2.05522, 1.63956
Dipole moment mu (Debye): 2.5598
Isotropic polarizability alpha (Bohr^3): 71.37
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 888.7746
Zero-point vibrational energy (Hartree): 0.137448
Internal energy at 0 K (Hartree): -421.809569
Internal energy at 298.15 K (Hartree): -421.802728
Enthalpy at 298.15 K (Hartree): -421.801784
Free energy at 298.15 K (Hartree): -421.840417
Heat capacity at 298.15 K (cal/mol K): 28.248
Atomization energy at 0 K (kcal/mol): -1726.1661899071
Atomization energy at 298.15 K (kcal/mol): -1736.983190049
Atomization enthalpy at 298.15 K (kcal/mol): -1746.466106057
Atomization free energy at 298.15 K (kcal/mol): -1609.3836274621