Molecule SMILES: CC(C)CC1(CO1)C=O
Rotational constants A, B, C (GHz): 2.23367, 1.18456, 0.95871
Dipole moment mu (Debye): 2.0515
Isotropic polarizability alpha (Bohr^3): 79.6
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1348.6803
Zero-point vibrational energy (Hartree): 0.179194
Internal energy at 0 K (Hartree): -424.223992
Internal energy at 298.15 K (Hartree): -424.213838
Enthalpy at 298.15 K (Hartree): -424.212894
Free energy at 298.15 K (Hartree): -424.259479
Heat capacity at 298.15 K (cal/mol K): 36.901
Atomization energy at 0 K (kcal/mol): -1985.5351123861
Atomization energy at 298.15 K (kcal/mol): -1997.8273861871
Atomization enthalpy at 298.15 K (kcal/mol): -2009.682286215
Atomization free energy at 298.15 K (kcal/mol): -1844.9216406481