Molecule SMILES: CC(C)C12CC(O1)C=C2
Rotational constants A, B, C (GHz): 3.08758, 1.42545, 1.21436
Dipole moment mu (Debye): 1.5783
Isotropic polarizability alpha (Bohr^3): 81.87
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 1122.0712
Zero-point vibrational energy (Hartree): 0.181929
Internal energy at 0 K (Hartree): -387.051531
Internal energy at 298.15 K (Hartree): -387.04301
Enthalpy at 298.15 K (Hartree): -387.042065
Free energy at 298.15 K (Hartree): -387.084376
Heat capacity at 298.15 K (cal/mol K): 33.93
Atomization energy at 0 K (kcal/mol): -2013.9901355001
Atomization energy at 298.15 K (kcal/mol): -2027.3077590071
Atomization enthalpy at 298.15 K (kcal/mol): -2039.162031526
Atomization free energy at 298.15 K (kcal/mol): -1871.9748086561