Molecule SMILES: CCCC1CC(O)C1O
Rotational constants A, B, C (GHz): 3.56761, 0.78424, 0.71739
Dipole moment mu (Debye): 1.1311
Isotropic polarizability alpha (Bohr^3): 82.25
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.057
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 1679.5635
Zero-point vibrational energy (Hartree): 0.204638
Internal energy at 0 K (Hartree): -425.418473
Internal energy at 298.15 K (Hartree): -425.408094
Enthalpy at 298.15 K (Hartree): -425.40715
Free energy at 298.15 K (Hartree): -425.454294
Heat capacity at 298.15 K (cal/mol K): 38.288
Atomization energy at 0 K (kcal/mol): -2107.2310703011
Atomization energy at 298.15 K (kcal/mol): -2121.1592600651
Atomization enthalpy at 298.15 K (kcal/mol): -2134.200152103
Atomization free energy at 298.15 K (kcal/mol): -1953.4562247971