Molecule SMILES: OC1C2C=CC(=O)C12O
Rotational constants A, B, C (GHz): 2.16389, 1.85992, 1.5024
Dipole moment mu (Debye): 3.9588
Isotropic polarizability alpha (Bohr^3): 67.57
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0623
HOMO-LUMO gap (Hartree): 0.1862
Electronic spatial extent r2 (Bohr^2): 937.0308
Zero-point vibrational energy (Hartree): 0.111739
Internal energy at 0 K (Hartree): -457.762262
Internal energy at 298.15 K (Hartree): -457.754435
Enthalpy at 298.15 K (Hartree): -457.753491
Free energy at 298.15 K (Hartree): -457.794247
Heat capacity at 298.15 K (cal/mol K): 30.172
Atomization energy at 0 K (kcal/mol): -1560.1473887951
Atomization energy at 298.15 K (kcal/mol): -1568.5679320661
Atomization enthalpy at 298.15 K (kcal/mol): -1576.864856064
Atomization free energy at 298.15 K (kcal/mol): -1457.193242183