Molecule SMILES: COCC1C2CCOC12
Rotational constants A, B, C (GHz): 3.3665, 0.96777, 0.92999
Dipole moment mu (Debye): 1.9915
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 1391.2986
Zero-point vibrational energy (Hartree): 0.182907
Internal energy at 0 K (Hartree): -424.195224
Internal energy at 298.15 K (Hartree): -424.186243
Enthalpy at 298.15 K (Hartree): -424.185298
Free energy at 298.15 K (Hartree): -424.229871
Heat capacity at 298.15 K (cal/mol K): 32.806
Atomization energy at 0 K (kcal/mol): -1967.4829334741
Atomization energy at 298.15 K (kcal/mol): -1980.5112753321
Atomization enthalpy at 298.15 K (kcal/mol): -1992.365547851
Atomization free energy at 298.15 K (kcal/mol): -1826.3423541761