Molecule SMILES: O=CC12CC3C1OC23
Rotational constants A, B, C (GHz): 4.31211, 1.90315, 1.54935
Dipole moment mu (Debye): 2.218
Isotropic polarizability alpha (Bohr^3): 62.26
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 799.5056
Zero-point vibrational energy (Hartree): 0.106316
Internal energy at 0 K (Hartree): -382.446498
Internal energy at 298.15 K (Hartree): -382.440143
Enthalpy at 298.15 K (Hartree): -382.439199
Free energy at 298.15 K (Hartree): -382.477252
Heat capacity at 298.15 K (cal/mol K): 23.994
Atomization energy at 0 K (kcal/mol): -1402.5265406301
Atomization energy at 298.15 K (kcal/mol): -1410.9822244051
Atomization enthalpy at 298.15 K (kcal/mol): -1418.686779907
Atomization free energy at 298.15 K (kcal/mol): -1308.1830725161