Molecule SMILES: CC1CC2(C)OC2C1C
Rotational constants A, B, C (GHz): 2.66139, 1.39794, 1.06693
Dipole moment mu (Debye): 1.8101
Isotropic polarizability alpha (Bohr^3): 84.84
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3276
Electronic spatial extent r2 (Bohr^2): 1242.5519
Zero-point vibrational energy (Hartree): 0.205263
Internal energy at 0 K (Hartree): -388.301113
Internal energy at 298.15 K (Hartree): -388.291708
Enthalpy at 298.15 K (Hartree): -388.290763
Free energy at 298.15 K (Hartree): -388.334883
Heat capacity at 298.15 K (cal/mol K): 36.637
Atomization energy at 0 K (kcal/mol): -2170.262466824
Atomization energy at 298.15 K (kcal/mol): -2184.8024778631
Atomization enthalpy at 298.15 K (kcal/mol): -2197.842742392
Atomization free energy at 298.15 K (kcal/mol): -2015.456624033