Molecule SMILES: C1CC(C1)CC2COC2
Rotational constants A, B, C (GHz): 4.80619, 0.71515, 0.70534
Dipole moment mu (Debye): 1.9547
Isotropic polarizability alpha (Bohr^3): 85.75
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 1700.524
Zero-point vibrational energy (Hartree): 0.206705
Internal energy at 0 K (Hartree): -388.258062
Internal energy at 298.15 K (Hartree): -388.248897
Enthalpy at 298.15 K (Hartree): -388.247953
Free energy at 298.15 K (Hartree): -388.293512
Heat capacity at 298.15 K (cal/mol K): 33.649
Atomization energy at 0 K (kcal/mol): -2143.2475768651
Atomization energy at 298.15 K (kcal/mol): -2157.9381900641
Atomization enthalpy at 298.15 K (kcal/mol): -2170.979082102
Atomization free energy at 298.15 K (kcal/mol): -1989.4959491941