Molecule SMILES: COC1(C)CCC11CC1
Rotational constants A, B, C (GHz): 2.39532, 1.36865, 1.23111
Dipole moment mu (Debye): 1.071
Isotropic polarizability alpha (Bohr^3): 86.13
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0882
HOMO-LUMO gap (Hartree): 0.3297
Electronic spatial extent r2 (Bohr^2): 1201.1021
Zero-point vibrational energy (Hartree): 0.204084
Internal energy at 0 K (Hartree): -388.261573
Internal energy at 298.15 K (Hartree): -388.251837
Enthalpy at 298.15 K (Hartree): -388.250893
Free energy at 298.15 K (Hartree): -388.295693
Heat capacity at 298.15 K (cal/mol K): 37.378
Atomization energy at 0 K (kcal/mol): -2145.450760964
Atomization energy at 298.15 K (kcal/mol): -2159.7830665241
Atomization enthalpy at 298.15 K (kcal/mol): -2172.823958562
Atomization free energy at 298.15 K (kcal/mol): -1990.8645463231