Molecule SMILES: CC(CC1CC1O)C=O
Rotational constants A, B, C (GHz): 3.25535, 0.78298, 0.68991
Dipole moment mu (Debye): 4.1362
Isotropic polarizability alpha (Bohr^3): 80.03
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1647.2441
Zero-point vibrational energy (Hartree): 0.179746
Internal energy at 0 K (Hartree): -424.216759
Internal energy at 298.15 K (Hartree): -424.20642
Enthalpy at 298.15 K (Hartree): -424.205476
Free energy at 298.15 K (Hartree): -424.253219
Heat capacity at 298.15 K (cal/mol K): 37.051
Atomization energy at 0 K (kcal/mol): -1980.9963397891
Atomization energy at 298.15 K (kcal/mol): -1993.1725244251
Atomization enthalpy at 298.15 K (kcal/mol): -2005.027424453
Atomization free energy at 298.15 K (kcal/mol): -1840.9934343081