Molecule SMILES: CC1C2C1C1(C)COC21
Rotational constants A, B, C (GHz): 2.89159, 1.40363, 1.19546
Dipole moment mu (Debye): 1.8519
Isotropic polarizability alpha (Bohr^3): 82
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1151.5859
Zero-point vibrational energy (Hartree): 0.182131
Internal energy at 0 K (Hartree): -387.03705
Internal energy at 298.15 K (Hartree): -387.02867
Enthalpy at 298.15 K (Hartree): -387.027726
Free energy at 298.15 K (Hartree): -387.069385
Heat capacity at 298.15 K (cal/mol K): 33.348
Atomization energy at 0 K (kcal/mol): -2004.9031776711
Atomization energy at 298.15 K (kcal/mol): -2018.3092799471
Atomization enthalpy at 298.15 K (kcal/mol): -2030.164179975
Atomization free energy at 298.15 K (kcal/mol): -1862.5678212371