Molecule SMILES: CC12C3OC1C=CC23O
Rotational constants A, B, C (GHz): 2.3759, 1.9654, 1.58817
Dipole moment mu (Debye): 0.7707
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 922.2858
Zero-point vibrational energy (Hartree): 0.135154
Internal energy at 0 K (Hartree): -421.775935
Internal energy at 298.15 K (Hartree): -421.76831
Enthalpy at 298.15 K (Hartree): -421.767366
Free energy at 298.15 K (Hartree): -421.807388
Heat capacity at 298.15 K (cal/mol K): 30.667
Atomization energy at 0 K (kcal/mol): -1705.0605522011
Atomization energy at 298.15 K (kcal/mol): -1715.385585287
Atomization enthalpy at 298.15 K (kcal/mol): -1724.868501295
Atomization free energy at 298.15 K (kcal/mol): -1588.657632701