Molecule SMILES: CC1CCC2CC2CO1
Rotational constants A, B, C (GHz): 2.6912, 1.40729, 1.08394
Dipole moment mu (Debye): 1.1329
Isotropic polarizability alpha (Bohr^3): 85.58
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3248
Electronic spatial extent r2 (Bohr^2): 1218.1422
Zero-point vibrational energy (Hartree): 0.207836
Internal energy at 0 K (Hartree): -388.291294
Internal energy at 298.15 K (Hartree): -388.282784
Enthalpy at 298.15 K (Hartree): -388.28184
Free energy at 298.15 K (Hartree): -388.324023
Heat capacity at 298.15 K (cal/mol K): 34.247
Atomization energy at 0 K (kcal/mol): -2164.1009559531
Atomization energy at 298.15 K (kcal/mol): -2179.2025875471
Atomization enthalpy at 298.15 K (kcal/mol): -2192.243479585
Atomization free energy at 298.15 K (kcal/mol): -2008.6418762931