Molecule SMILES: CCC1CC(C)(C)CO1
Rotational constants A, B, C (GHz): 3.42957, 0.9421, 0.90917
Dipole moment mu (Debye): 1.4577
Isotropic polarizability alpha (Bohr^3): 88.83
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 1487.516
Zero-point vibrational energy (Hartree): 0.228246
Internal energy at 0 K (Hartree): -389.516519
Internal energy at 298.15 K (Hartree): -389.506222
Enthalpy at 298.15 K (Hartree): -389.505278
Free energy at 298.15 K (Hartree): -389.551745
Heat capacity at 298.15 K (cal/mol K): 39.077
Atomization energy at 0 K (kcal/mol): -2305.0890505641
Atomization energy at 298.15 K (kcal/mol): -2320.8464290631
Atomization enthalpy at 298.15 K (kcal/mol): -2335.073313111
Atomization free energy at 298.15 K (kcal/mol): -2137.8258991051