Molecule SMILES: CC(C)C1CCC(C)O1
Rotational constants A, B, C (GHz): 3.01568, 1.02683, 0.81565
Dipole moment mu (Debye): 1.1739
Isotropic polarizability alpha (Bohr^3): 89.5
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.3301
Electronic spatial extent r2 (Bohr^2): 1528.4211
Zero-point vibrational energy (Hartree): 0.228383
Internal energy at 0 K (Hartree): -389.520439
Internal energy at 298.15 K (Hartree): -389.510024
Enthalpy at 298.15 K (Hartree): -389.50908
Free energy at 298.15 K (Hartree): -389.556431
Heat capacity at 298.15 K (cal/mol K): 38.801
Atomization energy at 0 K (kcal/mol): -2307.5488858441
Atomization energy at 298.15 K (kcal/mol): -2323.2322182811
Atomization enthalpy at 298.15 K (kcal/mol): -2337.459102329
Atomization free energy at 298.15 K (kcal/mol): -2140.766406279