Molecule SMILES: C1CC2(CC2)CC1=O
Rotational constants A, B, C (GHz): 4.34211, 1.53024, 1.31197
Dipole moment mu (Debye): 2.785
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 967.0275
Zero-point vibrational energy (Hartree): 0.15431
Internal energy at 0 K (Hartree): -347.828952
Internal energy at 298.15 K (Hartree): -347.821664
Enthalpy at 298.15 K (Hartree): -347.82072
Free energy at 298.15 K (Hartree): -347.860613
Heat capacity at 298.15 K (cal/mol K): 28.483
Atomization energy at 0 K (kcal/mol): -1778.5104806511
Atomization energy at 298.15 K (kcal/mol): -1789.9355370141
Atomization enthalpy at 298.15 K (kcal/mol): -1800.012076536
Atomization free energy at 298.15 K (kcal/mol): -1658.250263328