Molecule SMILES: CC1=CC2C(C1)OC2=O
Rotational constants A, B, C (GHz): 3.4813, 1.26786, 1.10047
Dipole moment mu (Debye): 4.3527
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 1131.2906
Zero-point vibrational energy (Hartree): 0.136863
Internal energy at 0 K (Hartree): -421.876551
Internal energy at 298.15 K (Hartree): -421.868966
Enthalpy at 298.15 K (Hartree): -421.868022
Free energy at 298.15 K (Hartree): -421.908749
Heat capacity at 298.15 K (cal/mol K): 29.004
Atomization energy at 0 K (kcal/mol): -1768.1979977451
Atomization energy at 298.15 K (kcal/mol): -1778.5481311911
Atomization enthalpy at 298.15 K (kcal/mol): -1788.031047199
Atomization free energy at 298.15 K (kcal/mol): -1652.2625724501