Molecule SMILES: CC1CC(O)CCC1O
Rotational constants A, B, C (GHz): 2.28933, 1.31431, 0.9966
Dipole moment mu (Debye): 1.9912
Isotropic polarizability alpha (Bohr^3): 81.13
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.061
HOMO-LUMO gap (Hartree): 0.3198
Electronic spatial extent r2 (Bohr^2): 1289.3047
Zero-point vibrational energy (Hartree): 0.206466
Internal energy at 0 K (Hartree): -425.449255
Internal energy at 298.15 K (Hartree): -425.439742
Enthalpy at 298.15 K (Hartree): -425.438798
Free energy at 298.15 K (Hartree): -425.482787
Heat capacity at 298.15 K (cal/mol K): 37.406
Atomization energy at 0 K (kcal/mol): -2126.5470523391
Atomization energy at 298.15 K (kcal/mol): -2141.0186648971
Atomization enthalpy at 298.15 K (kcal/mol): -2154.0595569351
Atomization free energy at 298.15 K (kcal/mol): -1971.335838734