Molecule SMILES: CC1(CC1)C(C)(C)O
Rotational constants A, B, C (GHz): 2.64262, 1.8166, 1.57333
Dipole moment mu (Debye): 1.3504
Isotropic polarizability alpha (Bohr^3): 77.36
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.3251
Electronic spatial extent r2 (Bohr^2): 983.2897
Zero-point vibrational energy (Hartree): 0.197653
Internal energy at 0 K (Hartree): -350.199021
Internal energy at 298.15 K (Hartree): -350.18938
Enthalpy at 298.15 K (Hartree): -350.188436
Free energy at 298.15 K (Hartree): -350.232556
Heat capacity at 298.15 K (cal/mol K): 37.396
Atomization energy at 0 K (kcal/mol): -2010.0468689441
Atomization energy at 298.15 K (kcal/mol): -2023.5496076061
Atomization enthalpy at 298.15 K (kcal/mol): -2035.998131148
Atomization free energy at 298.15 K (kcal/mol): -1864.220679943