Molecule SMILES: CC(O)C1CC1C(C)=O
Rotational constants A, B, C (GHz): 2.95833, 1.08847, 0.89891
Dipole moment mu (Debye): 3.4171
Isotropic polarizability alpha (Bohr^3): 80.57
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1380.024
Zero-point vibrational energy (Hartree): 0.180187
Internal energy at 0 K (Hartree): -424.241406
Internal energy at 298.15 K (Hartree): -424.231225
Enthalpy at 298.15 K (Hartree): -424.230281
Free energy at 298.15 K (Hartree): -424.277203
Heat capacity at 298.15 K (cal/mol K): 37.248
Atomization energy at 0 K (kcal/mol): -1996.4625541121
Atomization energy at 298.15 K (kcal/mol): -2008.73788517
Atomization enthalpy at 298.15 K (kcal/mol): -2020.592785198
Atomization free energy at 298.15 K (kcal/mol): -1856.0436101641