Molecule SMILES: COC1CC2CC2C1O
Rotational constants A, B, C (GHz): 2.54619, 1.49712, 1.20556
Dipole moment mu (Debye): 1.1691
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1127.7407
Zero-point vibrational energy (Hartree): 0.183522
Internal energy at 0 K (Hartree): -424.212878
Internal energy at 298.15 K (Hartree): -424.204172
Enthalpy at 298.15 K (Hartree): -424.203227
Free energy at 298.15 K (Hartree): -424.246032
Heat capacity at 298.15 K (cal/mol K): 33.805
Atomization energy at 0 K (kcal/mol): -1978.5609773601
Atomization energy at 298.15 K (kcal/mol): -1991.7618841931
Atomization enthalpy at 298.15 K (kcal/mol): -2003.616156712
Atomization free energy at 298.15 K (kcal/mol): -1836.4835271251