Molecule SMILES: Cn1c(ncn1)C=O
Rotational constants A, B, C (GHz): 3.62985, 1.96695, 1.2861
Dipole moment mu (Debye): 4.403
Isotropic polarizability alpha (Bohr^3): 63.1
HOMO energy (Hartree): -0.2712
LUMO energy (Hartree): -0.0774
HOMO-LUMO gap (Hartree): 0.1938
Electronic spatial extent r2 (Bohr^2): 875.2813
Zero-point vibrational energy (Hartree): 0.096481
Internal energy at 0 K (Hartree): -394.80815
Internal energy at 298.15 K (Hartree): -394.800923
Enthalpy at 298.15 K (Hartree): -394.799979
Free energy at 298.15 K (Hartree): -394.840894
Heat capacity at 298.15 K (cal/mol K): 24.298
Atomization energy at 0 K (kcal/mol): -1319.987144315
Atomization energy at 298.15 K (kcal/mol): -1327.00583248
Atomization enthalpy at 298.15 K (kcal/mol): -1334.117391977
Atomization free energy at 298.15 K (kcal/mol): -1232.909602912