Molecule SMILES: CC(C)C12CC(C1)OC2
Rotational constants A, B, C (GHz): 2.94666, 1.24628, 1.19131
Dipole moment mu (Debye): 1.8338
Isotropic polarizability alpha (Bohr^3): 84.3
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3058
Electronic spatial extent r2 (Bohr^2): 1200.0946
Zero-point vibrational energy (Hartree): 0.206357
Internal energy at 0 K (Hartree): -388.277738
Internal energy at 298.15 K (Hartree): -388.268936
Enthalpy at 298.15 K (Hartree): -388.267992
Free energy at 298.15 K (Hartree): -388.310957
Heat capacity at 298.15 K (cal/mol K): 34.985
Atomization energy at 0 K (kcal/mol): -2155.5944439491
Atomization energy at 298.15 K (kcal/mol): -2170.5128429151
Atomization enthalpy at 298.15 K (kcal/mol): -2183.553734953
Atomization free energy at 298.15 K (kcal/mol): -2000.442843699