Molecule SMILES: CC1C2OCC12C1CC1
Rotational constants A, B, C (GHz): 3.01331, 1.21205, 1.05884
Dipole moment mu (Debye): 1.8027
Isotropic polarizability alpha (Bohr^3): 82.77
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3006
Electronic spatial extent r2 (Bohr^2): 1241.9962
Zero-point vibrational energy (Hartree): 0.182299
Internal energy at 0 K (Hartree): -387.031298
Internal energy at 298.15 K (Hartree): -387.022586
Enthalpy at 298.15 K (Hartree): -387.021642
Free energy at 298.15 K (Hartree): -387.065027
Heat capacity at 298.15 K (cal/mol K): 33.472
Atomization energy at 0 K (kcal/mol): -2001.293745903
Atomization energy at 298.15 K (kcal/mol): -2014.491515191
Atomization enthalpy at 298.15 K (kcal/mol): -2026.346415219
Atomization free energy at 298.15 K (kcal/mol): -1859.833137015