Molecule SMILES: c1c2c([nH]n1)C(=O)C=C2
Rotational constants A, B, C (GHz): 3.50004, 1.67932, 1.13483
Dipole moment mu (Debye): 1.5366
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0942
HOMO-LUMO gap (Hartree): 0.1367
Electronic spatial extent r2 (Bohr^2): 967.504
Zero-point vibrational energy (Hartree): 0.093021
Internal energy at 0 K (Hartree): -415.63643
Internal energy at 298.15 K (Hartree): -415.63016
Enthalpy at 298.15 K (Hartree): -415.629216
Free energy at 298.15 K (Hartree): -415.667149
Heat capacity at 298.15 K (cal/mol K): 24.312
Atomization energy at 0 K (kcal/mol): -1457.3300391451
Atomization energy at 298.15 K (kcal/mol): -1464.9505084411
Atomization enthalpy at 298.15 K (kcal/mol): -1472.061440429
Atomization free energy at 298.15 K (kcal/mol): -1366.8482614171