Molecule SMILES: CCC1(O)CC1CC=O
Rotational constants A, B, C (GHz): 3.36146, 0.78208, 0.71644
Dipole moment mu (Debye): 2.6335
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1635.5905
Zero-point vibrational energy (Hartree): 0.179127
Internal energy at 0 K (Hartree): -424.222806
Internal energy at 298.15 K (Hartree): -424.212365
Enthalpy at 298.15 K (Hartree): -424.211421
Free energy at 298.15 K (Hartree): -424.259247
Heat capacity at 298.15 K (cal/mol K): 37.553
Atomization energy at 0 K (kcal/mol): -1984.7908867121
Atomization energy at 298.15 K (kcal/mol): -1996.90306543
Atomization enthalpy at 298.15 K (kcal/mol): -2008.757965458
Atomization free energy at 298.15 K (kcal/mol): -1844.77605856