Molecule SMILES: COCC1CC2C(O)C12
Rotational constants A, B, C (GHz): 3.3025, 0.96723, 0.8744
Dipole moment mu (Debye): 1.382
Isotropic polarizability alpha (Bohr^3): 79.46
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 1419.2744
Zero-point vibrational energy (Hartree): 0.181807
Internal energy at 0 K (Hartree): -424.175644
Internal energy at 298.15 K (Hartree): -424.166263
Enthalpy at 298.15 K (Hartree): -424.165319
Free energy at 298.15 K (Hartree): -424.21022
Heat capacity at 298.15 K (cal/mol K): 34.702
Atomization energy at 0 K (kcal/mol): -1955.196307254
Atomization energy at 298.15 K (kcal/mol): -1967.9736455121
Atomization enthalpy at 298.15 K (kcal/mol): -1979.82854554
Atomization free energy at 298.15 K (kcal/mol): -1814.011174817