Molecule SMILES: CC1(CC1)C2(CC2)OC
Rotational constants A, B, C (GHz): 2.36965, 1.4833, 1.09177
Dipole moment mu (Debye): 1.0759
Isotropic polarizability alpha (Bohr^3): 85.74
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 1228.7565
Zero-point vibrational energy (Hartree): 0.203919
Internal energy at 0 K (Hartree): -388.248334
Internal energy at 298.15 K (Hartree): -388.2385
Enthalpy at 298.15 K (Hartree): -388.237556
Free energy at 298.15 K (Hartree): -388.283351
Heat capacity at 298.15 K (cal/mol K): 37.909
Atomization energy at 0 K (kcal/mol): -2137.1431693131
Atomization energy at 298.15 K (kcal/mol): -2151.413978991
Atomization enthalpy at 298.15 K (kcal/mol): -2164.454871029
Atomization free energy at 298.15 K (kcal/mol): -1983.119830245