Molecule SMILES: Cc1cn[nH]c1C(=O)N
Rotational constants A, B, C (GHz): 2.62118, 1.53178, 0.99209
Dipole moment mu (Debye): 2.613
Isotropic polarizability alpha (Bohr^3): 73.89
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1141.9995
Zero-point vibrational energy (Hartree): 0.126198
Internal energy at 0 K (Hartree): -434.128192
Internal energy at 298.15 K (Hartree): -434.119694
Enthalpy at 298.15 K (Hartree): -434.118749
Free energy at 298.15 K (Hartree): -434.161873
Heat capacity at 298.15 K (cal/mol K): 30.955
Atomization energy at 0 K (kcal/mol): -1616.625708831
Atomization energy at 298.15 K (kcal/mol): -1625.513118798
Atomization enthalpy at 298.15 K (kcal/mol): -1634.402411292
Atomization free energy at 298.15 K (kcal/mol): -1507.638063184