Molecule SMILES: CC1OCC(O1)C1CC1
Rotational constants A, B, C (GHz): 3.98812, 1.01169, 0.89953
Dipole moment mu (Debye): 0.9357
Isotropic polarizability alpha (Bohr^3): 79.03
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0947
HOMO-LUMO gap (Hartree): 0.3385
Electronic spatial extent r2 (Bohr^2): 1372.3679
Zero-point vibrational energy (Hartree): 0.182454
Internal energy at 0 K (Hartree): -424.220106
Internal energy at 298.15 K (Hartree): -424.211084
Enthalpy at 298.15 K (Hartree): -424.21014
Free energy at 298.15 K (Hartree): -424.255258
Heat capacity at 298.15 K (cal/mol K): 33.357
Atomization energy at 0 K (kcal/mol): -1983.096612412
Atomization energy at 298.15 K (kcal/mol): -1996.0992264011
Atomization enthalpy at 298.15 K (kcal/mol): -2007.954126429
Atomization free energy at 298.15 K (kcal/mol): -1842.2729251591