Molecule SMILES: CC1CC1(C)OC1CC1
Rotational constants A, B, C (GHz): 3.90191, 0.90373, 0.8417
Dipole moment mu (Debye): 0.9486
Isotropic polarizability alpha (Bohr^3): 87.21
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0925
HOMO-LUMO gap (Hartree): 0.3275
Electronic spatial extent r2 (Bohr^2): 1504.6567
Zero-point vibrational energy (Hartree): 0.203254
Internal energy at 0 K (Hartree): -388.258557
Internal energy at 298.15 K (Hartree): -388.24851
Enthalpy at 298.15 K (Hartree): -388.247565
Free energy at 298.15 K (Hartree): -388.293481
Heat capacity at 298.15 K (cal/mol K): 38.107
Atomization energy at 0 K (kcal/mol): -2143.55819382
Atomization energy at 298.15 K (kcal/mol): -2157.6953440811
Atomization enthalpy at 298.15 K (kcal/mol): -2170.73560861
Atomization free energy at 298.15 K (kcal/mol): -1989.476496415