Molecule SMILES: CCC(C)C1(CO)CC1
Rotational constants A, B, C (GHz): 2.50663, 0.95308, 0.92988
Dipole moment mu (Debye): 1.483
Isotropic polarizability alpha (Bohr^3): 88.79
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.327
Electronic spatial extent r2 (Bohr^2): 1494.3235
Zero-point vibrational energy (Hartree): 0.227298
Internal energy at 0 K (Hartree): -389.480032
Internal energy at 298.15 K (Hartree): -389.468982
Enthalpy at 298.15 K (Hartree): -389.468037
Free energy at 298.15 K (Hartree): -389.516017
Heat capacity at 298.15 K (cal/mol K): 41.109
Atomization energy at 0 K (kcal/mol): -2282.1931296811
Atomization energy at 298.15 K (kcal/mol): -2297.4779939031
Atomization enthalpy at 298.15 K (kcal/mol): -2311.704250442
Atomization free energy at 298.15 K (kcal/mol): -2115.406257553