Molecule SMILES: CC1(C)COC2CC1C2
Rotational constants A, B, C (GHz): 2.52792, 1.53998, 1.48825
Dipole moment mu (Debye): 1.3993
Isotropic polarizability alpha (Bohr^3): 84.08
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1070.7881
Zero-point vibrational energy (Hartree): 0.207415
Internal energy at 0 K (Hartree): -388.282869
Internal energy at 298.15 K (Hartree): -388.274593
Enthalpy at 298.15 K (Hartree): -388.273649
Free energy at 298.15 K (Hartree): -388.314821
Heat capacity at 298.15 K (cal/mol K): 34.424
Atomization energy at 0 K (kcal/mol): -2158.8141926281
Atomization energy at 298.15 K (kcal/mol): -2174.062661328
Atomization enthalpy at 298.15 K (kcal/mol): -2187.103553366
Atomization free energy at 298.15 K (kcal/mol): -2002.867538475