Molecule SMILES: c1cn[nH]c(=O)n1
Rotational constants A, B, C (GHz): 5.97775, 2.99214, 1.99403
Dipole moment mu (Debye): 3.9663
Isotropic polarizability alpha (Bohr^3): 51
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): -0.0908
HOMO-LUMO gap (Hartree): 0.1721
Electronic spatial extent r2 (Bohr^2): 574.962
Zero-point vibrational energy (Hartree): 0.069624
Internal energy at 0 K (Hartree): -355.520098
Internal energy at 298.15 K (Hartree): -355.515019
Enthalpy at 298.15 K (Hartree): -355.514075
Free energy at 298.15 K (Hartree): -355.549098
Heat capacity at 298.15 K (cal/mol K): 18.41
Atomization energy at 0 K (kcal/mol): -1043.422592709
Atomization energy at 298.15 K (kcal/mol): -1049.122884465
Atomization enthalpy at 298.15 K (kcal/mol): -1054.456083456
Atomization free energy at 298.15 K (kcal/mol): -976.493737787