Molecule SMILES: CC1CCC(CO)C1=O
Rotational constants A, B, C (GHz): 2.64764, 1.2632, 0.97532
Dipole moment mu (Debye): 3.6969
Isotropic polarizability alpha (Bohr^3): 78
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1274.8548
Zero-point vibrational energy (Hartree): 0.183026
Internal energy at 0 K (Hartree): -424.266313
Internal energy at 298.15 K (Hartree): -424.257175
Enthalpy at 298.15 K (Hartree): -424.256231
Free energy at 298.15 K (Hartree): -424.300447
Heat capacity at 298.15 K (cal/mol K): 34.524
Atomization energy at 0 K (kcal/mol): -2012.0919207751
Atomization energy at 298.15 K (kcal/mol): -2025.0217437201
Atomization enthalpy at 298.15 K (kcal/mol): -2036.8766437481
Atomization free energy at 298.15 K (kcal/mol): -1870.6294293601