Molecule SMILES: NC(=O)C1=CC2NC2C1
Rotational constants A, B, C (GHz): 4.0237, 1.1264, 0.95104
Dipole moment mu (Debye): 3.4155
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 1214.5423
Zero-point vibrational energy (Hartree): 0.137875
Internal energy at 0 K (Hartree): -418.024246
Internal energy at 298.15 K (Hartree): -418.016381
Enthalpy at 298.15 K (Hartree): -418.015437
Free energy at 298.15 K (Hartree): -418.056945
Heat capacity at 298.15 K (cal/mol K): 30.472
Atomization energy at 0 K (kcal/mol): -1700.002829661
Atomization energy at 298.15 K (kcal/mol): -1710.176633078
Atomization enthalpy at 298.15 K (kcal/mol): -1719.659549086
Atomization free energy at 298.15 K (kcal/mol): -1584.021596209