Molecule SMILES: C1C=CC(=CC(=O)N1)N
Rotational constants A, B, C (GHz): 2.36592, 1.60851, 1.00657
Dipole moment mu (Debye): 5.1773
Isotropic polarizability alpha (Bohr^3): 80.63
HOMO energy (Hartree): -0.2108
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.1705
Electronic spatial extent r2 (Bohr^2): 1146.7543
Zero-point vibrational energy (Hartree): 0.138645
Internal energy at 0 K (Hartree): -418.051988
Internal energy at 298.15 K (Hartree): -418.043947
Enthalpy at 298.15 K (Hartree): -418.043003
Free energy at 298.15 K (Hartree): -418.084428
Heat capacity at 298.15 K (cal/mol K): 31.366
Atomization energy at 0 K (kcal/mol): -1717.411184339
Atomization energy at 298.15 K (kcal/mol): -1727.474546172
Atomization enthalpy at 298.15 K (kcal/mol): -1736.95746218
Atomization free energy at 298.15 K (kcal/mol): -1601.267426056