Molecule SMILES: CCOC12CC1OC2C
Rotational constants A, B, C (GHz): 3.01453, 1.05788, 0.91175
Dipole moment mu (Debye): 2.1448
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1385.742
Zero-point vibrational energy (Hartree): 0.180025
Internal energy at 0 K (Hartree): -424.177869
Internal energy at 298.15 K (Hartree): -424.168278
Enthalpy at 298.15 K (Hartree): -424.167334
Free energy at 298.15 K (Hartree): -424.21275
Heat capacity at 298.15 K (cal/mol K): 35.477
Atomization energy at 0 K (kcal/mol): -1956.5925147791
Atomization energy at 298.15 K (kcal/mol): -1969.238076147
Atomization enthalpy at 298.15 K (kcal/mol): -1981.092976175
Atomization free energy at 298.15 K (kcal/mol): -1815.5987725871