Molecule SMILES: CC1CCC(C)C2OC12
Rotational constants A, B, C (GHz): 2.74623, 1.39355, 1.12132
Dipole moment mu (Debye): 1.682
Isotropic polarizability alpha (Bohr^3): 84.69
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3393
Electronic spatial extent r2 (Bohr^2): 1209.0233
Zero-point vibrational energy (Hartree): 0.207085
Internal energy at 0 K (Hartree): -388.302332
Internal energy at 298.15 K (Hartree): -388.293469
Enthalpy at 298.15 K (Hartree): -388.292525
Free energy at 298.15 K (Hartree): -388.33543
Heat capacity at 298.15 K (cal/mol K): 34.966
Atomization energy at 0 K (kcal/mol): -2171.027400295
Atomization energy at 298.15 K (kcal/mol): -2185.9075212121
Atomization enthalpy at 298.15 K (kcal/mol): -2198.94841325
Atomization free energy at 298.15 K (kcal/mol): -2015.799871456