Molecule SMILES: c1c2n(c(=O)o1)C=CC2
Rotational constants A, B, C (GHz): 3.46298, 1.7042, 1.15023
Dipole moment mu (Debye): 5.0489
Isotropic polarizability alpha (Bohr^3): 70.35
HOMO energy (Hartree): -0.2063
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.193
Electronic spatial extent r2 (Bohr^2): 976.8723
Zero-point vibrational energy (Hartree): 0.103299
Internal energy at 0 K (Hartree): -436.742331
Internal energy at 298.15 K (Hartree): -436.735825
Enthalpy at 298.15 K (Hartree): -436.734881
Free energy at 298.15 K (Hartree): -436.773304
Heat capacity at 298.15 K (cal/mol K): 25.402
Atomization energy at 0 K (kcal/mol): -1535.7121883351
Atomization energy at 298.15 K (kcal/mol): -1544.073118251
Atomization enthalpy at 298.15 K (kcal/mol): -1551.777046244
Atomization free energy at 298.15 K (kcal/mol): -1438.756400254