Molecule SMILES: CC1CC1OC1(C)CC1
Rotational constants A, B, C (GHz): 2.83438, 1.14462, 0.93685
Dipole moment mu (Debye): 1.0429
Isotropic polarizability alpha (Bohr^3): 86.31
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 1369.6242
Zero-point vibrational energy (Hartree): 0.203407
Internal energy at 0 K (Hartree): -388.257949
Internal energy at 298.15 K (Hartree): -388.247994
Enthalpy at 298.15 K (Hartree): -388.24705
Free energy at 298.15 K (Hartree): -388.29299
Heat capacity at 298.15 K (cal/mol K): 37.952
Atomization energy at 0 K (kcal/mol): -2143.176668348
Atomization energy at 298.15 K (kcal/mol): -2157.3715494371
Atomization enthalpy at 298.15 K (kcal/mol): -2170.412441475
Atomization free energy at 298.15 K (kcal/mol): -1989.168389496