Molecule SMILES: CC1=CC=CNC(=O)N1
Rotational constants A, B, C (GHz): 2.27562, 1.74002, 1.0191
Dipole moment mu (Debye): 2.1257
Isotropic polarizability alpha (Bohr^3): 80.23
HOMO energy (Hartree): -0.1915
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.1673
Electronic spatial extent r2 (Bohr^2): 1140.5114
Zero-point vibrational energy (Hartree): 0.138262
Internal energy at 0 K (Hartree): -418.070782
Internal energy at 298.15 K (Hartree): -418.06263
Enthalpy at 298.15 K (Hartree): -418.061686
Free energy at 298.15 K (Hartree): -418.103558
Heat capacity at 298.15 K (cal/mol K): 31.061
Atomization energy at 0 K (kcal/mol): -1729.2045884851
Atomization energy at 298.15 K (kcal/mol): -1739.1982968191
Atomization enthalpy at 298.15 K (kcal/mol): -1748.6812128271
Atomization free energy at 298.15 K (kcal/mol): -1613.2716732261