Molecule SMILES: CC(CC1CC1)C=O
Rotational constants A, B, C (GHz): 4.621, 0.99995, 0.87773
Dipole moment mu (Debye): 2.8111
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1327.0073
Zero-point vibrational energy (Hartree): 0.175255
Internal energy at 0 K (Hartree): -349.004612
Internal energy at 298.15 K (Hartree): -348.995412
Enthalpy at 298.15 K (Hartree): -348.994468
Free energy at 298.15 K (Hartree): -349.039326
Heat capacity at 298.15 K (cal/mol K): 32.865
Atomization energy at 0 K (kcal/mol): -1888.3960916771
Atomization energy at 298.15 K (kcal/mol): -1900.3984563201
Atomization enthalpy at 298.15 K (kcal/mol): -1911.660987852
Atomization free energy at 298.15 K (kcal/mol): -1756.6806975591