Molecule SMILES: C1C=CC(=O)C(=O)CO1
Rotational constants A, B, C (GHz): 2.44644, 1.67418, 1.12824
Dipole moment mu (Debye): 5.1344
Isotropic polarizability alpha (Bohr^3): 69.58
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0835
HOMO-LUMO gap (Hartree): 0.1541
Electronic spatial extent r2 (Bohr^2): 1049.8923
Zero-point vibrational energy (Hartree): 0.112041
Internal energy at 0 K (Hartree): -457.777921
Internal energy at 298.15 K (Hartree): -457.770066
Enthalpy at 298.15 K (Hartree): -457.769122
Free energy at 298.15 K (Hartree): -457.811322
Heat capacity at 298.15 K (cal/mol K): 28.575
Atomization energy at 0 K (kcal/mol): -1569.9735522261
Atomization energy at 298.15 K (kcal/mol): -1578.376525245
Atomization enthalpy at 298.15 K (kcal/mol): -1586.673449243
Atomization free energy at 298.15 K (kcal/mol): -1467.9079583581