Molecule SMILES: CC1C2C1C1(C)OC21C
Rotational constants A, B, C (GHz): 2.80492, 1.33502, 1.07738
Dipole moment mu (Debye): 1.7816
Isotropic polarizability alpha (Bohr^3): 83.31
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 1235.1879
Zero-point vibrational energy (Hartree): 0.179685
Internal energy at 0 K (Hartree): -387.03563
Internal energy at 298.15 K (Hartree): -387.026325
Enthalpy at 298.15 K (Hartree): -387.02538
Free energy at 298.15 K (Hartree): -387.068865
Heat capacity at 298.15 K (cal/mol K): 36.068
Atomization energy at 0 K (kcal/mol): -2004.0121148911
Atomization energy at 298.15 K (kcal/mol): -2016.8377713421
Atomization enthalpy at 298.15 K (kcal/mol): -2028.692043861
Atomization free energy at 298.15 K (kcal/mol): -1862.2415165571