Molecule SMILES: CC1CC(C)(C)C11CO1
Rotational constants A, B, C (GHz): 2.08659, 1.53186, 1.22215
Dipole moment mu (Debye): 1.668
Isotropic polarizability alpha (Bohr^3): 85.25
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3283
Electronic spatial extent r2 (Bohr^2): 1197.1653
Zero-point vibrational energy (Hartree): 0.203422
Internal energy at 0 K (Hartree): -388.274644
Internal energy at 298.15 K (Hartree): -388.264731
Enthalpy at 298.15 K (Hartree): -388.263786
Free energy at 298.15 K (Hartree): -388.308758
Heat capacity at 298.15 K (cal/mol K): 38.076
Atomization energy at 0 K (kcal/mol): -2153.6529311031
Atomization energy at 298.15 K (kcal/mol): -2167.8741675701
Atomization enthalpy at 298.15 K (kcal/mol): -2180.914432099
Atomization free energy at 298.15 K (kcal/mol): -1999.0629514081