Molecule SMILES: O=CC12C3CC1COC23
Rotational constants A, B, C (GHz): 2.91202, 1.47739, 1.41772
Dipole moment mu (Debye): 2.2946
Isotropic polarizability alpha (Bohr^3): 73.4
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 988.5303
Zero-point vibrational energy (Hartree): 0.137136
Internal energy at 0 K (Hartree): -421.807268
Internal energy at 298.15 K (Hartree): -421.800145
Enthalpy at 298.15 K (Hartree): -421.799201
Free energy at 298.15 K (Hartree): -421.839031
Heat capacity at 298.15 K (cal/mol K): 27.655
Atomization energy at 0 K (kcal/mol): -1724.7222916981
Atomization energy at 298.15 K (kcal/mol): -1735.3623343021
Atomization enthalpy at 298.15 K (kcal/mol): -1744.84525031
Atomization free energy at 298.15 K (kcal/mol): -1608.5138999881