Molecule SMILES: C1CC(C1)COCCO
Rotational constants A, B, C (GHz): 4.51345, 0.61599, 0.5958
Dipole moment mu (Debye): 2.1904
Isotropic polarizability alpha (Bohr^3): 83.76
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3409
Electronic spatial extent r2 (Bohr^2): 1960.4522
Zero-point vibrational energy (Hartree): 0.205404
Internal energy at 0 K (Hartree): -425.402853
Internal energy at 298.15 K (Hartree): -425.392788
Enthalpy at 298.15 K (Hartree): -425.391844
Free energy at 298.15 K (Hartree): -425.4393
Heat capacity at 298.15 K (cal/mol K): 36.301
Atomization energy at 0 K (kcal/mol): -2097.4293797211
Atomization energy at 298.15 K (kcal/mol): -2111.554607311
Atomization enthalpy at 298.15 K (kcal/mol): -2124.595499349
Atomization free energy at 298.15 K (kcal/mol): -1944.047354851