Molecule SMILES: COC1C2COCC12C
Rotational constants A, B, C (GHz): 2.27282, 1.53823, 1.20294
Dipole moment mu (Debye): 2.2438
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 1157.9756
Zero-point vibrational energy (Hartree): 0.181922
Internal energy at 0 K (Hartree): -424.204627
Internal energy at 298.15 K (Hartree): -424.195388
Enthalpy at 298.15 K (Hartree): -424.194443
Free energy at 298.15 K (Hartree): -424.238471
Heat capacity at 298.15 K (cal/mol K): 34.118
Atomization energy at 0 K (kcal/mol): -1973.3834006011
Atomization energy at 298.15 K (kcal/mol): -1986.2498451371
Atomization enthalpy at 298.15 K (kcal/mol): -1998.104117656
Atomization free energy at 298.15 K (kcal/mol): -1831.7389315761