Molecule SMILES: CC1(CO)CC1C1CO1
Rotational constants A, B, C (GHz): 4.16652, 0.90291, 0.8451
Dipole moment mu (Debye): 2.74
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.332
Electronic spatial extent r2 (Bohr^2): 1423.5263
Zero-point vibrational energy (Hartree): 0.180709
Internal energy at 0 K (Hartree): -424.184874
Internal energy at 298.15 K (Hartree): -424.17507
Enthalpy at 298.15 K (Hartree): -424.174126
Free energy at 298.15 K (Hartree): -424.219583
Heat capacity at 298.15 K (cal/mol K): 36.152
Atomization energy at 0 K (kcal/mol): -1960.9882153241
Atomization energy at 298.15 K (kcal/mol): -1973.500117275
Atomization enthalpy at 298.15 K (kcal/mol): -1985.355017303
Atomization free energy at 298.15 K (kcal/mol): -1819.886541584