Molecule SMILES: COCC1C2CCC12O
Rotational constants A, B, C (GHz): 2.73817, 1.05868, 0.9426
Dipole moment mu (Debye): 1.6807
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3244
Electronic spatial extent r2 (Bohr^2): 1369.3028
Zero-point vibrational energy (Hartree): 0.181278
Internal energy at 0 K (Hartree): -424.177365
Internal energy at 298.15 K (Hartree): -424.16783
Enthalpy at 298.15 K (Hartree): -424.166886
Free energy at 298.15 K (Hartree): -424.212303
Heat capacity at 298.15 K (cal/mol K): 35.228
Atomization energy at 0 K (kcal/mol): -1956.2762502431
Atomization energy at 298.15 K (kcal/mol): -1968.9569521151
Atomization enthalpy at 298.15 K (kcal/mol): -1980.811852143
Atomization free energy at 298.15 K (kcal/mol): -1815.3182760641