Molecule SMILES: CC12C=CC(C1O)C2=O
Rotational constants A, B, C (GHz): 2.271, 1.7845, 1.47397
Dipole moment mu (Debye): 2.1525
Isotropic polarizability alpha (Bohr^3): 73.28
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 972.465
Zero-point vibrational energy (Hartree): 0.135083
Internal energy at 0 K (Hartree): -421.816278
Internal energy at 298.15 K (Hartree): -421.808213
Enthalpy at 298.15 K (Hartree): -421.807269
Free energy at 298.15 K (Hartree): -421.848506
Heat capacity at 298.15 K (cal/mol K): 31.336
Atomization energy at 0 K (kcal/mol): -1730.3761477881
Atomization energy at 298.15 K (kcal/mol): -1740.4250769141
Atomization enthalpy at 298.15 K (kcal/mol): -1749.9079929221
Atomization free energy at 298.15 K (kcal/mol): -1614.4595477631