Molecule SMILES: COC1CC2(CC2)CO1
Rotational constants A, B, C (GHz): 4.26832, 1.00213, 0.93687
Dipole moment mu (Debye): 0.5788
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0884
HOMO-LUMO gap (Hartree): 0.3457
Electronic spatial extent r2 (Bohr^2): 1344.803
Zero-point vibrational energy (Hartree): 0.182739
Internal energy at 0 K (Hartree): -424.215455
Internal energy at 298.15 K (Hartree): -424.206539
Enthalpy at 298.15 K (Hartree): -424.205594
Free energy at 298.15 K (Hartree): -424.250048
Heat capacity at 298.15 K (cal/mol K): 33.388
Atomization energy at 0 K (kcal/mol): -1980.1780680531
Atomization energy at 298.15 K (kcal/mol): -1993.2471979961
Atomization enthalpy at 298.15 K (kcal/mol): -2005.101470515
Atomization free energy at 298.15 K (kcal/mol): -1839.0036032691