Molecule SMILES: O=CCC1CC2CC2O1
Rotational constants A, B, C (GHz): 4.81335, 0.88068, 0.80946
Dipole moment mu (Debye): 3.6173
Isotropic polarizability alpha (Bohr^3): 76.01
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1415.7865
Zero-point vibrational energy (Hartree): 0.158807
Internal energy at 0 K (Hartree): -423.0223
Internal energy at 298.15 K (Hartree): -423.013862
Enthalpy at 298.15 K (Hartree): -423.012918
Free energy at 298.15 K (Hartree): -423.056645
Heat capacity at 298.15 K (cal/mol K): 31.16
Atomization energy at 0 K (kcal/mol): -1859.314187072
Atomization energy at 298.15 K (kcal/mol): -1870.9061608291
Atomization enthalpy at 298.15 K (kcal/mol): -1881.575068847
Atomization free energy at 298.15 K (kcal/mol): -1731.3550618281