Molecule SMILES: CCC(=O)C1CC(C)O1
Rotational constants A, B, C (GHz): 3.06544, 0.9569, 0.86518
Dipole moment mu (Debye): 1.7384
Isotropic polarizability alpha (Bohr^3): 79.16
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1466.812
Zero-point vibrational energy (Hartree): 0.179829
Internal energy at 0 K (Hartree): -424.238831
Internal energy at 298.15 K (Hartree): -424.228677
Enthalpy at 298.15 K (Hartree): -424.227733
Free energy at 298.15 K (Hartree): -424.27582
Heat capacity at 298.15 K (cal/mol K): 35.974
Atomization energy at 0 K (kcal/mol): -1994.8467184371
Atomization energy at 298.15 K (kcal/mol): -2007.138992238
Atomization enthalpy at 298.15 K (kcal/mol): -2018.993892266
Atomization free energy at 298.15 K (kcal/mol): -1855.175765217