Molecule SMILES: CCCC12CC1CC2=O
Rotational constants A, B, C (GHz): 2.99596, 1.05751, 0.86811
Dipole moment mu (Debye): 2.9659
Isotropic polarizability alpha (Bohr^3): 84.05
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1416.4801
Zero-point vibrational energy (Hartree): 0.181669
Internal energy at 0 K (Hartree): -387.094343
Internal energy at 298.15 K (Hartree): -387.08506
Enthalpy at 298.15 K (Hartree): -387.084116
Free energy at 298.15 K (Hartree): -387.128965
Heat capacity at 298.15 K (cal/mol K): 34.569
Atomization energy at 0 K (kcal/mol): -2040.855050808
Atomization energy at 298.15 K (kcal/mol): -2053.6945124571
Atomization enthalpy at 298.15 K (kcal/mol): -2065.549412485
Atomization free energy at 298.15 K (kcal/mol): -1899.9548074571