Molecule SMILES: CC1OCC2CC1(C)C2
Rotational constants A, B, C (GHz): 2.2129, 1.9149, 1.28036
Dipole moment mu (Debye): 1.2128
Isotropic polarizability alpha (Bohr^3): 85.08
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.3258
Electronic spatial extent r2 (Bohr^2): 1094.5373
Zero-point vibrational energy (Hartree): 0.206936
Internal energy at 0 K (Hartree): -388.293209
Internal energy at 298.15 K (Hartree): -388.284723
Enthalpy at 298.15 K (Hartree): -388.283779
Free energy at 298.15 K (Hartree): -388.32551
Heat capacity at 298.15 K (cal/mol K): 34.607
Atomization energy at 0 K (kcal/mol): -2165.302635688
Atomization energy at 298.15 K (kcal/mol): -2180.419327498
Atomization enthalpy at 298.15 K (kcal/mol): -2193.460219536
Atomization free energy at 298.15 K (kcal/mol): -2009.574982176