Molecule SMILES: c1c2c([nH]n1)C=CC2=O
Rotational constants A, B, C (GHz): 3.55152, 1.64958, 1.1264
Dipole moment mu (Debye): 4.2415
Isotropic polarizability alpha (Bohr^3): 71.98
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0901
HOMO-LUMO gap (Hartree): 0.1426
Electronic spatial extent r2 (Bohr^2): 972.0394
Zero-point vibrational energy (Hartree): 0.092986
Internal energy at 0 K (Hartree): -415.638213
Internal energy at 298.15 K (Hartree): -415.631956
Enthalpy at 298.15 K (Hartree): -415.631012
Free energy at 298.15 K (Hartree): -415.668887
Heat capacity at 298.15 K (cal/mol K): 24.373
Atomization energy at 0 K (kcal/mol): -1458.4488876921
Atomization energy at 298.15 K (kcal/mol): -1466.0775146051
Atomization enthalpy at 298.15 K (kcal/mol): -1473.188446593
Atomization free energy at 298.15 K (kcal/mol): -1367.938872059