Molecule SMILES: CC1(CC2CC2C1)C=O
Rotational constants A, B, C (GHz): 3.24251, 1.17522, 1.13315
Dipole moment mu (Debye): 2.7412
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1191.5244
Zero-point vibrational energy (Hartree): 0.182343
Internal energy at 0 K (Hartree): -387.103438
Internal energy at 298.15 K (Hartree): -387.094626
Enthalpy at 298.15 K (Hartree): -387.093682
Free energy at 298.15 K (Hartree): -387.137608
Heat capacity at 298.15 K (cal/mol K): 33.68
Atomization energy at 0 K (kcal/mol): -2046.562245163
Atomization energy at 298.15 K (kcal/mol): -2059.6972635511
Atomization enthalpy at 298.15 K (kcal/mol): -2071.552163579
Atomization free energy at 298.15 K (kcal/mol): -1905.3783677441