Molecule SMILES: CCC1C(O)C(C)C1O
Rotational constants A, B, C (GHz): 1.97713, 1.42561, 1.03724
Dipole moment mu (Debye): 1.0428
Isotropic polarizability alpha (Bohr^3): 80.51
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0426
HOMO-LUMO gap (Hartree): 0.296
Electronic spatial extent r2 (Bohr^2): 1284.2278
Zero-point vibrational energy (Hartree): 0.204356
Internal energy at 0 K (Hartree): -425.41504
Internal energy at 298.15 K (Hartree): -425.404576
Enthalpy at 298.15 K (Hartree): -425.403632
Free energy at 298.15 K (Hartree): -425.449945
Heat capacity at 298.15 K (cal/mol K): 39.314
Atomization energy at 0 K (kcal/mol): -2105.076831904
Atomization energy at 298.15 K (kcal/mol): -2118.9516834031
Atomization enthalpy at 298.15 K (kcal/mol): -2131.9925754411
Atomization free energy at 298.15 K (kcal/mol): -1950.727188156