Molecule SMILES: CC1(CCCO)CC1O
Rotational constants A, B, C (GHz): 4.33637, 0.62962, 0.60811
Dipole moment mu (Debye): 1.756
Isotropic polarizability alpha (Bohr^3): 82.87
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3291
Electronic spatial extent r2 (Bohr^2): 1889.6677
Zero-point vibrational energy (Hartree): 0.203298
Internal energy at 0 K (Hartree): -425.406107
Internal energy at 298.15 K (Hartree): -425.395124
Enthalpy at 298.15 K (Hartree): -425.39418
Free energy at 298.15 K (Hartree): -425.442522
Heat capacity at 298.15 K (cal/mol K): 39.955
Atomization energy at 0 K (kcal/mol): -2099.4712940071
Atomization energy at 298.15 K (kcal/mol): -2113.0204683351
Atomization enthalpy at 298.15 K (kcal/mol): -2126.061360373
Atomization free energy at 298.15 K (kcal/mol): -1946.0691888491