Molecule SMILES: Cc1c(=O)[nH]ncn1
Rotational constants A, B, C (GHz): 3.3937, 2.39892, 1.41759
Dipole moment mu (Debye): 0.9658
Isotropic polarizability alpha (Bohr^3): 63.21
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0756
HOMO-LUMO gap (Hartree): 0.172
Electronic spatial extent r2 (Bohr^2): 811.9164
Zero-point vibrational energy (Hartree): 0.097287
Internal energy at 0 K (Hartree): -394.820159
Internal energy at 298.15 K (Hartree): -394.813471
Enthalpy at 298.15 K (Hartree): -394.812527
Free energy at 298.15 K (Hartree): -394.85112
Heat capacity at 298.15 K (cal/mol K): 24.454
Atomization energy at 0 K (kcal/mol): -1327.522899896
Atomization energy at 298.15 K (kcal/mol): -1334.879815412
Atomization enthalpy at 298.15 K (kcal/mol): -1341.991374909
Atomization free energy at 298.15 K (kcal/mol): -1239.326509946