Molecule SMILES: COC1CCC2C(O)C12
Rotational constants A, B, C (GHz): 2.67555, 1.40191, 1.20621
Dipole moment mu (Debye): 2.2139
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 1142.0752
Zero-point vibrational energy (Hartree): 0.183791
Internal energy at 0 K (Hartree): -424.211457
Internal energy at 298.15 K (Hartree): -424.202834
Enthalpy at 298.15 K (Hartree): -424.20189
Free energy at 298.15 K (Hartree): -424.244545
Heat capacity at 298.15 K (cal/mol K): 33.386
Atomization energy at 0 K (kcal/mol): -1977.6692870711
Atomization energy at 298.15 K (kcal/mol): -1990.922277151
Atomization enthalpy at 298.15 K (kcal/mol): -2002.777177179
Atomization free energy at 298.15 K (kcal/mol): -1835.5504212421