Molecule SMILES: c1c[nH]cc1CNC=O
Rotational constants A, B, C (GHz): 3.82776, 1.02258, 0.87117
Dipole moment mu (Debye): 3.0658
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.2052
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 1304.0611
Zero-point vibrational energy (Hartree): 0.138185
Internal energy at 0 K (Hartree): -418.067318
Internal energy at 298.15 K (Hartree): -418.058933
Enthalpy at 298.15 K (Hartree): -418.057989
Free energy at 298.15 K (Hartree): -418.101626
Heat capacity at 298.15 K (cal/mol K): 30.576
Atomization energy at 0 K (kcal/mol): -1727.030897309
Atomization energy at 298.15 K (kcal/mol): -1736.878396046
Atomization enthalpy at 298.15 K (kcal/mol): -1746.361312054
Atomization free energy at 298.15 K (kcal/mol): -1612.0593258381