Molecule SMILES: CC1CC(O)CCCO1
Rotational constants A, B, C (GHz): 2.15877, 1.4093, 0.94627
Dipole moment mu (Debye): 1.177
Isotropic polarizability alpha (Bohr^3): 81.73
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3203
Electronic spatial extent r2 (Bohr^2): 1312.123
Zero-point vibrational energy (Hartree): 0.206609
Internal energy at 0 K (Hartree): -425.435706
Internal energy at 298.15 K (Hartree): -425.426398
Enthalpy at 298.15 K (Hartree): -425.425454
Free energy at 298.15 K (Hartree): -425.469284
Heat capacity at 298.15 K (cal/mol K): 36.386
Atomization energy at 0 K (kcal/mol): -2118.0449328981
Atomization energy at 298.15 K (kcal/mol): -2132.645184801
Atomization enthalpy at 298.15 K (kcal/mol): -2145.686076839
Atomization free energy at 298.15 K (kcal/mol): -1962.862584707