Molecule SMILES: COC1CC2CC2(C)C1
Rotational constants A, B, C (GHz): 3.46233, 1.10405, 1.0445
Dipole moment mu (Debye): 1.1151
Isotropic polarizability alpha (Bohr^3): 86.09
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3268
Electronic spatial extent r2 (Bohr^2): 1302.5977
Zero-point vibrational energy (Hartree): 0.206099
Internal energy at 0 K (Hartree): -388.290918
Internal energy at 298.15 K (Hartree): -388.281763
Enthalpy at 298.15 K (Hartree): -388.280819
Free energy at 298.15 K (Hartree): -388.324368
Heat capacity at 298.15 K (cal/mol K): 35.639
Atomization energy at 0 K (kcal/mol): -2163.865012569
Atomization energy at 298.15 K (kcal/mol): -2178.561900858
Atomization enthalpy at 298.15 K (kcal/mol): -2191.602792896
Atomization free energy at 298.15 K (kcal/mol): -2008.858366898