Molecule SMILES: CC(CO)CC1(C)CC1
Rotational constants A, B, C (GHz): 2.58109, 0.90824, 0.83693
Dipole moment mu (Debye): 1.2445
Isotropic polarizability alpha (Bohr^3): 89.04
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3381
Electronic spatial extent r2 (Bohr^2): 1563.4141
Zero-point vibrational energy (Hartree): 0.226965
Internal energy at 0 K (Hartree): -389.48197
Internal energy at 298.15 K (Hartree): -389.470958
Enthalpy at 298.15 K (Hartree): -389.470014
Free energy at 298.15 K (Hartree): -389.517997
Heat capacity at 298.15 K (cal/mol K): 41.135
Atomization energy at 0 K (kcal/mol): -2283.409242123
Atomization energy at 298.15 K (kcal/mol): -2298.717951687
Atomization enthalpy at 298.15 K (kcal/mol): -2312.944835735
Atomization free energy at 298.15 K (kcal/mol): -2116.648725373