Molecule SMILES: O=CC1C2CC1COC2
Rotational constants A, B, C (GHz): 3.44283, 1.16297, 1.11852
Dipole moment mu (Debye): 2.1145
Isotropic polarizability alpha (Bohr^3): 75.87
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1152.2661
Zero-point vibrational energy (Hartree): 0.160793
Internal energy at 0 K (Hartree): -423.018946
Internal energy at 298.15 K (Hartree): -423.011236
Enthalpy at 298.15 K (Hartree): -423.010292
Free energy at 298.15 K (Hartree): -423.05152
Heat capacity at 298.15 K (cal/mol K): 29.6
Atomization energy at 0 K (kcal/mol): -1857.2095218861
Atomization energy at 298.15 K (kcal/mol): -1869.2583221951
Atomization enthalpy at 298.15 K (kcal/mol): -1879.927230213
Atomization free energy at 298.15 K (kcal/mol): -1728.1390782031