Molecule SMILES: C1C=CC(=O)C(=O)C=C1
Rotational constants A, B, C (GHz): 2.52387, 1.65368, 1.01532
Dipole moment mu (Debye): 6.3883
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0878
HOMO-LUMO gap (Hartree): 0.1534
Electronic spatial extent r2 (Bohr^2): 1104.8309
Zero-point vibrational energy (Hartree): 0.11321
Internal energy at 0 K (Hartree): -420.657433
Internal energy at 298.15 K (Hartree): -420.649749
Enthalpy at 298.15 K (Hartree): -420.648805
Free energy at 298.15 K (Hartree): -420.691029
Heat capacity at 298.15 K (cal/mol K): 28.169
Atomization energy at 0 K (kcal/mol): -1631.0421005971
Atomization energy at 298.15 K (kcal/mol): -1639.5530051641
Atomization enthalpy at 298.15 K (kcal/mol): -1647.849929162
Atomization free energy at 298.15 K (kcal/mol): -1529.354894656