Molecule SMILES: CC(=O)C1(C)CC1(C)O
Rotational constants A, B, C (GHz): 2.31571, 1.3963, 1.1183
Dipole moment mu (Debye): 1.7641
Isotropic polarizability alpha (Bohr^3): 79.98
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1204.0029
Zero-point vibrational energy (Hartree): 0.178287
Internal energy at 0 K (Hartree): -424.242213
Internal energy at 298.15 K (Hartree): -424.231666
Enthalpy at 298.15 K (Hartree): -424.230722
Free energy at 298.15 K (Hartree): -424.277136
Heat capacity at 298.15 K (cal/mol K): 39.317
Atomization energy at 0 K (kcal/mol): -1996.9689538751
Atomization energy at 298.15 K (kcal/mol): -2009.0146166391
Atomization enthalpy at 298.15 K (kcal/mol): -2020.869516667
Atomization free energy at 298.15 K (kcal/mol): -1856.001567061