Molecule SMILES: CC(C)(CCC1CC1)O
Rotational constants A, B, C (GHz): 3.4483, 0.72192, 0.7017
Dipole moment mu (Debye): 1.448
Isotropic polarizability alpha (Bohr^3): 89.67
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.3254
Electronic spatial extent r2 (Bohr^2): 1789.4362
Zero-point vibrational energy (Hartree): 0.226433
Internal energy at 0 K (Hartree): -389.48893
Internal energy at 298.15 K (Hartree): -389.477923
Enthalpy at 298.15 K (Hartree): -389.476979
Free energy at 298.15 K (Hartree): -389.525342
Heat capacity at 298.15 K (cal/mol K): 41.402
Atomization energy at 0 K (kcal/mol): -2287.776704763
Atomization energy at 298.15 K (kcal/mol): -2303.088551872
Atomization enthalpy at 298.15 K (kcal/mol): -2317.31543592
Atomization free energy at 298.15 K (kcal/mol): -2121.257778978