Molecule SMILES: C1C(=CC(=O)C=CN1)N
Rotational constants A, B, C (GHz): 2.29587, 1.62647, 0.98915
Dipole moment mu (Debye): 6.751
Isotropic polarizability alpha (Bohr^3): 81.97
HOMO energy (Hartree): -0.2095
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.1818
Electronic spatial extent r2 (Bohr^2): 1156.6248
Zero-point vibrational energy (Hartree): 0.138672
Internal energy at 0 K (Hartree): -418.036708
Internal energy at 298.15 K (Hartree): -418.028541
Enthalpy at 298.15 K (Hartree): -418.027596
Free energy at 298.15 K (Hartree): -418.069344
Heat capacity at 298.15 K (cal/mol K): 31.551
Atomization energy at 0 K (kcal/mol): -1707.822846819
Atomization energy at 298.15 K (kcal/mol): -1717.807142518
Atomization enthalpy at 298.15 K (kcal/mol): -1727.289431017
Atomization free energy at 298.15 K (kcal/mol): -1591.8020803