Molecule SMILES: CCC(C)(O)C1CC1O
Rotational constants A, B, C (GHz): 2.98049, 1.06203, 0.98633
Dipole moment mu (Debye): 2.8945
Isotropic polarizability alpha (Bohr^3): 81.61
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1350.3318
Zero-point vibrational energy (Hartree): 0.203492
Internal energy at 0 K (Hartree): -425.411635
Internal energy at 298.15 K (Hartree): -425.40121
Enthalpy at 298.15 K (Hartree): -425.400265
Free energy at 298.15 K (Hartree): -425.446299
Heat capacity at 298.15 K (cal/mol K): 40.23
Atomization energy at 0 K (kcal/mol): -2102.9401637591
Atomization energy at 298.15 K (kcal/mol): -2116.839488109
Atomization enthalpy at 298.15 K (kcal/mol): -2129.879752638
Atomization free energy at 298.15 K (kcal/mol): -1948.439290342