Molecule SMILES: CC1CC2(C)COC1C2
Rotational constants A, B, C (GHz): 2.74416, 1.50067, 1.33047
Dipole moment mu (Debye): 1.6026
Isotropic polarizability alpha (Bohr^3): 84.19
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 1111.8929
Zero-point vibrational energy (Hartree): 0.207651
Internal energy at 0 K (Hartree): -388.317457
Internal energy at 298.15 K (Hartree): -388.309085
Enthalpy at 298.15 K (Hartree): -388.30814
Free energy at 298.15 K (Hartree): -388.349691
Heat capacity at 298.15 K (cal/mol K): 34.158
Atomization energy at 0 K (kcal/mol): -2180.5184739201
Atomization energy at 298.15 K (kcal/mol): -2195.7067017561
Atomization enthalpy at 298.15 K (kcal/mol): -2208.746966285
Atomization free energy at 298.15 K (kcal/mol): -2024.7487773051