Molecule SMILES: COC1C2CC2OC1C
Rotational constants A, B, C (GHz): 2.41266, 1.58589, 1.11337
Dipole moment mu (Debye): 2.0452
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 1163.2436
Zero-point vibrational energy (Hartree): 0.181934
Internal energy at 0 K (Hartree): -424.201978
Internal energy at 298.15 K (Hartree): -424.192993
Enthalpy at 298.15 K (Hartree): -424.192049
Free energy at 298.15 K (Hartree): -424.235784
Heat capacity at 298.15 K (cal/mol K): 33.974
Atomization energy at 0 K (kcal/mol): -1971.7211292601
Atomization energy at 298.15 K (kcal/mol): -1984.7469610821
Atomization enthalpy at 298.15 K (kcal/mol): -1996.60186111
Atomization free energy at 298.15 K (kcal/mol): -1830.0528148931