Molecule SMILES: CCC12CC1C(=O)CC2
Rotational constants A, B, C (GHz): 3.62836, 1.08129, 0.97545
Dipole moment mu (Debye): 3.3827
Isotropic polarizability alpha (Bohr^3): 82.96
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1295.6442
Zero-point vibrational energy (Hartree): 0.183019
Internal energy at 0 K (Hartree): -387.124566
Internal energy at 298.15 K (Hartree): -387.115842
Enthalpy at 298.15 K (Hartree): -387.114898
Free energy at 298.15 K (Hartree): -387.157955
Heat capacity at 298.15 K (cal/mol K): 33.734
Atomization energy at 0 K (kcal/mol): -2059.8202553151
Atomization energy at 298.15 K (kcal/mol): -2073.0104944951
Atomization enthalpy at 298.15 K (kcal/mol): -2084.865394523
Atomization free energy at 298.15 K (kcal/mol): -1918.1462933671