Molecule SMILES: CC1(C=O)C=CC2OC12
Rotational constants A, B, C (GHz): 2.83814, 1.47057, 1.28848
Dipole moment mu (Debye): 0.8895
Isotropic polarizability alpha (Bohr^3): 72.65
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1029.027
Zero-point vibrational energy (Hartree): 0.134497
Internal energy at 0 K (Hartree): -421.817456
Internal energy at 298.15 K (Hartree): -421.809341
Enthalpy at 298.15 K (Hartree): -421.808397
Free energy at 298.15 K (Hartree): -421.850267
Heat capacity at 298.15 K (cal/mol K): 30.623
Atomization energy at 0 K (kcal/mol): -1731.1153533901
Atomization energy at 298.15 K (kcal/mol): -1741.1329070661
Atomization enthalpy at 298.15 K (kcal/mol): -1750.615823074
Atomization free energy at 298.15 K (kcal/mol): -1615.564591112