Molecule SMILES: c1c(=O)c(non1)N
Rotational constants A, B, C (GHz): 3.52788, 2.39049, 1.42542
Dipole moment mu (Debye): 2.173
Isotropic polarizability alpha (Bohr^3): 57.81
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0889
HOMO-LUMO gap (Hartree): 0.1633
Electronic spatial extent r2 (Bohr^2): 771.5829
Zero-point vibrational energy (Hartree): 0.072081
Internal energy at 0 K (Hartree): -430.667775
Internal energy at 298.15 K (Hartree): -430.66121
Enthalpy at 298.15 K (Hartree): -430.660266
Free energy at 298.15 K (Hartree): -430.698409
Heat capacity at 298.15 K (cal/mol K): 24.302
Atomization energy at 0 K (kcal/mol): -1095.567335591
Atomization energy at 298.15 K (kcal/mol): -1101.223701717
Atomization enthalpy at 298.15 K (kcal/mol): -1107.149269204
Atomization free energy at 298.15 K (kcal/mol): -1020.280688298