Molecule SMILES: CC1CC(=O)CC(C)O1
Rotational constants A, B, C (GHz): 1.77782, 1.70935, 0.92959
Dipole moment mu (Debye): 2.0484
Isotropic polarizability alpha (Bohr^3): 80.09
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1297.621
Zero-point vibrational energy (Hartree): 0.181733
Internal energy at 0 K (Hartree): -424.2705
Internal energy at 298.15 K (Hartree): -424.261309
Enthalpy at 298.15 K (Hartree): -424.260364
Free energy at 298.15 K (Hartree): -424.304276
Heat capacity at 298.15 K (cal/mol K): 34.955
Atomization energy at 0 K (kcal/mol): -2014.7193009581
Atomization energy at 298.15 K (kcal/mol): -2027.615865926
Atomization enthalpy at 298.15 K (kcal/mol): -2039.470138445
Atomization free energy at 298.15 K (kcal/mol): -1873.032161321