Molecule SMILES: CC(C)CC1(CCC1)O
Rotational constants A, B, C (GHz): 2.73498, 0.96526, 0.95837
Dipole moment mu (Debye): 1.3054
Isotropic polarizability alpha (Bohr^3): 88.78
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.3208
Electronic spatial extent r2 (Bohr^2): 1465.1496
Zero-point vibrational energy (Hartree): 0.227518
Internal energy at 0 K (Hartree): -389.490782
Internal energy at 298.15 K (Hartree): -389.480378
Enthalpy at 298.15 K (Hartree): -389.479434
Free energy at 298.15 K (Hartree): -389.525817
Heat capacity at 298.15 K (cal/mol K): 40.179
Atomization energy at 0 K (kcal/mol): -2288.9388514311
Atomization energy at 298.15 K (kcal/mol): -2304.629086467
Atomization enthalpy at 298.15 K (kcal/mol): -2318.855970515
Atomization free energy at 298.15 K (kcal/mol): -2121.5558457531