Molecule SMILES: CC1COC2(CCC2)C1
Rotational constants A, B, C (GHz): 3.53842, 1.09288, 0.99688
Dipole moment mu (Debye): 1.4655
Isotropic polarizability alpha (Bohr^3): 85.79
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1326.1298
Zero-point vibrational energy (Hartree): 0.20668
Internal energy at 0 K (Hartree): -388.299165
Internal energy at 298.15 K (Hartree): -388.290306
Enthalpy at 298.15 K (Hartree): -388.289362
Free energy at 298.15 K (Hartree): -388.332865
Heat capacity at 298.15 K (cal/mol K): 34.489
Atomization energy at 0 K (kcal/mol): -2169.0400792921
Atomization energy at 298.15 K (kcal/mol): -2183.922710245
Atomization enthalpy at 298.15 K (kcal/mol): -2196.963602283
Atomization free energy at 298.15 K (kcal/mol): -2014.190310871