Molecule SMILES: CC1OC11CC(C)(C)C1
Rotational constants A, B, C (GHz): 3.21526, 1.05352, 0.95877
Dipole moment mu (Debye): 1.8258
Isotropic polarizability alpha (Bohr^3): 86.39
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3303
Electronic spatial extent r2 (Bohr^2): 1376.3028
Zero-point vibrational energy (Hartree): 0.203106
Internal energy at 0 K (Hartree): -388.279823
Internal energy at 298.15 K (Hartree): -388.269945
Enthalpy at 298.15 K (Hartree): -388.269001
Free energy at 298.15 K (Hartree): -388.314115
Heat capacity at 298.15 K (cal/mol K): 38.095
Atomization energy at 0 K (kcal/mol): -2156.9028002141
Atomization energy at 298.15 K (kcal/mol): -2171.145999496
Atomization enthalpy at 298.15 K (kcal/mol): -2184.186891534
Atomization free energy at 298.15 K (kcal/mol): -2002.424517121