Molecule SMILES: CC1OC2CC(C)CC12
Rotational constants A, B, C (GHz): 2.99993, 1.19464, 1.03824
Dipole moment mu (Debye): 1.6959
Isotropic polarizability alpha (Bohr^3): 85.11
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 1287.887
Zero-point vibrational energy (Hartree): 0.206845
Internal energy at 0 K (Hartree): -388.29989
Internal energy at 298.15 K (Hartree): -388.291043
Enthalpy at 298.15 K (Hartree): -388.290098
Free energy at 298.15 K (Hartree): -388.333504
Heat capacity at 298.15 K (cal/mol K): 34.551
Atomization energy at 0 K (kcal/mol): -2169.4950233171
Atomization energy at 298.15 K (kcal/mol): -2184.385184378
Atomization enthalpy at 298.15 K (kcal/mol): -2197.425448907
Atomization free energy at 298.15 K (kcal/mol): -2014.591289122