Molecule SMILES: COC1C2CC1OCO2
Rotational constants A, B, C (GHz): 3.50892, 1.25296, 1.16131
Dipole moment mu (Debye): 1.2783
Isotropic polarizability alpha (Bohr^3): 70.98
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3212
Electronic spatial extent r2 (Bohr^2): 1130.5434
Zero-point vibrational energy (Hartree): 0.16007
Internal energy at 0 K (Hartree): -460.119024
Internal energy at 298.15 K (Hartree): -460.111076
Enthalpy at 298.15 K (Hartree): -460.110132
Free energy at 298.15 K (Hartree): -460.15153
Heat capacity at 298.15 K (cal/mol K): 30.488
Atomization energy at 0 K (kcal/mol): -1783.3335148251
Atomization energy at 298.15 K (kcal/mol): -1795.2323404831
Atomization enthalpy at 298.15 K (kcal/mol): -1805.9012485011
Atomization free energy at 298.15 K (kcal/mol): -1653.9643768581