Molecule SMILES: c1c(cn(c1N)C=O)N
Rotational constants A, B, C (GHz): 2.54049, 1.39849, 0.90581
Dipole moment mu (Debye): 4.473
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.1843
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.1657
Electronic spatial extent r2 (Bohr^2): 1220.0961
Zero-point vibrational energy (Hartree): 0.125722
Internal energy at 0 K (Hartree): -434.112072
Internal energy at 298.15 K (Hartree): -434.103511
Enthalpy at 298.15 K (Hartree): -434.102567
Free energy at 298.15 K (Hartree): -434.144954
Heat capacity at 298.15 K (cal/mol K): 32.294
Atomization energy at 0 K (kcal/mol): -1606.510263751
Atomization energy at 298.15 K (kcal/mol): -1615.358140651
Atomization enthalpy at 298.15 K (kcal/mol): -1624.248060654
Atomization free energy at 298.15 K (kcal/mol): -1497.021238413