Molecule SMILES: CC1OC2(CC2)C1(C)C
Rotational constants A, B, C (GHz): 2.21781, 1.48792, 1.24235
Dipole moment mu (Debye): 1.5954
Isotropic polarizability alpha (Bohr^3): 85.62
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 1187.6331
Zero-point vibrational energy (Hartree): 0.203039
Internal energy at 0 K (Hartree): -388.273124
Internal energy at 298.15 K (Hartree): -388.263139
Enthalpy at 298.15 K (Hartree): -388.262194
Free energy at 298.15 K (Hartree): -388.307762
Heat capacity at 298.15 K (cal/mol K): 38.379
Atomization energy at 0 K (kcal/mol): -2152.699117423
Atomization energy at 298.15 K (kcal/mol): -2166.8751732421
Atomization enthalpy at 298.15 K (kcal/mol): -2179.915437771
Atomization free energy at 298.15 K (kcal/mol): -1998.437952444