Molecule SMILES: CCC1(O)C(C)CC1O
Rotational constants A, B, C (GHz): 1.87867, 1.47056, 1.13759
Dipole moment mu (Debye): 1.5471
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 1250.5391
Zero-point vibrational energy (Hartree): 0.20354
Internal energy at 0 K (Hartree): -425.422325
Internal energy at 298.15 K (Hartree): -425.411882
Enthalpy at 298.15 K (Hartree): -425.410938
Free energy at 298.15 K (Hartree): -425.456817
Heat capacity at 298.15 K (cal/mol K): 39.97
Atomization energy at 0 K (kcal/mol): -2109.6482349691
Atomization energy at 298.15 K (kcal/mol): -2123.536264157
Atomization enthalpy at 298.15 K (kcal/mol): -2136.577156195
Atomization free energy at 298.15 K (kcal/mol): -1955.039430004