Molecule SMILES: CC1(C)CC2COC1C2
Rotational constants A, B, C (GHz): 2.61542, 1.62462, 1.46032
Dipole moment mu (Debye): 1.525
Isotropic polarizability alpha (Bohr^3): 83.68
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 1055.6615
Zero-point vibrational energy (Hartree): 0.20785
Internal energy at 0 K (Hartree): -388.313263
Internal energy at 298.15 K (Hartree): -388.305054
Enthalpy at 298.15 K (Hartree): -388.30411
Free energy at 298.15 K (Hartree): -388.345241
Heat capacity at 298.15 K (cal/mol K): 33.944
Atomization energy at 0 K (kcal/mol): -2177.8867011741
Atomization energy at 298.15 K (kcal/mol): -2193.1772129771
Atomization enthalpy at 298.15 K (kcal/mol): -2206.218105015
Atomization free energy at 298.15 K (kcal/mol): -2021.9563622551