Molecule SMILES: CC12C3CC(CC13)C2=O
Rotational constants A, B, C (GHz): 2.40107, 1.99596, 1.52662
Dipole moment mu (Debye): 3.0616
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 956.642
Zero-point vibrational energy (Hartree): 0.161658
Internal energy at 0 K (Hartree): -385.929448
Internal energy at 298.15 K (Hartree): -385.92208
Enthalpy at 298.15 K (Hartree): -385.921136
Free energy at 298.15 K (Hartree): -385.960976
Heat capacity at 298.15 K (cal/mol K): 29.634
Atomization energy at 0 K (kcal/mol): -1937.724574167
Atomization energy at 298.15 K (kcal/mol): -1949.9886100631
Atomization enthalpy at 298.15 K (kcal/mol): -1960.657518081
Atomization free energy at 298.15 K (kcal/mol): -1808.2537797421