Molecule SMILES: CCCC1(O)C(C)C1O
Rotational constants A, B, C (GHz): 2.19459, 1.02885, 0.94829
Dipole moment mu (Debye): 1.2268
Isotropic polarizability alpha (Bohr^3): 82.47
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1456.3797
Zero-point vibrational energy (Hartree): 0.202545
Internal energy at 0 K (Hartree): -425.413137
Internal energy at 298.15 K (Hartree): -425.401981
Enthalpy at 298.15 K (Hartree): -425.401036
Free energy at 298.15 K (Hartree): -425.44939
Heat capacity at 298.15 K (cal/mol K): 40.827
Atomization energy at 0 K (kcal/mol): -2103.8826822771
Atomization energy at 298.15 K (kcal/mol): -2117.323297548
Atomization enthalpy at 298.15 K (kcal/mol): -2130.363562077
Atomization free energy at 298.15 K (kcal/mol): -1950.378920661