Molecule SMILES: CCC1CC1(O)C(C)=O
Rotational constants A, B, C (GHz): 3.08645, 0.97371, 0.86382
Dipole moment mu (Debye): 2.4458
Isotropic polarizability alpha (Bohr^3): 80.98
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1453.7005
Zero-point vibrational energy (Hartree): 0.17908
Internal energy at 0 K (Hartree): -424.241636
Internal energy at 298.15 K (Hartree): -424.231139
Enthalpy at 298.15 K (Hartree): -424.230195
Free energy at 298.15 K (Hartree): -424.277338
Heat capacity at 298.15 K (cal/mol K): 38.241
Atomization energy at 0 K (kcal/mol): -1996.6068811821
Atomization energy at 298.15 K (kcal/mol): -2008.6839193961
Atomization enthalpy at 298.15 K (kcal/mol): -2020.538819424
Atomization free energy at 298.15 K (kcal/mol): -1856.128323879