Molecule SMILES: Cc1c(ncn1C=O)N
Rotational constants A, B, C (GHz): 3.2798, 1.29254, 0.93376
Dipole moment mu (Debye): 3.5996
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.2007
LUMO energy (Hartree): -0.0442
HOMO-LUMO gap (Hartree): 0.1565
Electronic spatial extent r2 (Bohr^2): 1191.3013
Zero-point vibrational energy (Hartree): 0.125098
Internal energy at 0 K (Hartree): -434.127088
Internal energy at 298.15 K (Hartree): -434.118441
Enthalpy at 298.15 K (Hartree): -434.117497
Free energy at 298.15 K (Hartree): -434.160352
Heat capacity at 298.15 K (cal/mol K): 31.248
Atomization energy at 0 K (kcal/mol): -1615.932938895
Atomization energy at 298.15 K (kcal/mol): -1624.726850021
Atomization enthalpy at 298.15 K (kcal/mol): -1633.616770024
Atomization free energy at 298.15 K (kcal/mol): -1506.683621995