Molecule SMILES: CC1OC2(C)C(C)CC12
Rotational constants A, B, C (GHz): 2.14577, 1.56416, 1.28861
Dipole moment mu (Debye): 1.4689
Isotropic polarizability alpha (Bohr^3): 85.41
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 1168.9382
Zero-point vibrational energy (Hartree): 0.20448
Internal energy at 0 K (Hartree): -388.279504
Internal energy at 298.15 K (Hartree): -388.269988
Enthalpy at 298.15 K (Hartree): -388.269043
Free energy at 298.15 K (Hartree): -388.313291
Heat capacity at 298.15 K (cal/mol K): 36.811
Atomization energy at 0 K (kcal/mol): -2156.702624843
Atomization energy at 298.15 K (kcal/mol): -2171.172982383
Atomization enthalpy at 298.15 K (kcal/mol): -2184.213246912
Atomization free energy at 298.15 K (kcal/mol): -2001.907449705