Molecule SMILES: C1CC1C(=O)C2COC2
Rotational constants A, B, C (GHz): 4.13495, 0.94526, 0.86823
Dipole moment mu (Debye): 3.3971
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1375.8311
Zero-point vibrational energy (Hartree): 0.158992
Internal energy at 0 K (Hartree): -423.00698
Internal energy at 298.15 K (Hartree): -422.998158
Enthalpy at 298.15 K (Hartree): -422.997214
Free energy at 298.15 K (Hartree): -423.042353
Heat capacity at 298.15 K (cal/mol K): 31.398
Atomization energy at 0 K (kcal/mol): -1849.7007491921
Atomization energy at 298.15 K (kcal/mol): -1861.051759493
Atomization enthalpy at 298.15 K (kcal/mol): -1871.720667511
Atomization free energy at 298.15 K (kcal/mol): -1722.3867032