Molecule SMILES: Cc1cn[nH]c(=O)c1N
Rotational constants A, B, C (GHz): 2.35693, 1.85882, 1.04646
Dipole moment mu (Debye): 3.3393
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.2062
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.1735
Electronic spatial extent r2 (Bohr^2): 1087.2012
Zero-point vibrational energy (Hartree): 0.126465
Internal energy at 0 K (Hartree): -434.125459
Internal energy at 298.15 K (Hartree): -434.117313
Enthalpy at 298.15 K (Hartree): -434.116369
Free energy at 298.15 K (Hartree): -434.15792
Heat capacity at 298.15 K (cal/mol K): 30.929
Atomization energy at 0 K (kcal/mol): -1614.910726734
Atomization energy at 298.15 K (kcal/mol): -1624.0190198691
Atomization enthalpy at 298.15 K (kcal/mol): -1632.908939872
Atomization free energy at 298.15 K (kcal/mol): -1505.157520107