Molecule SMILES: c1c(nncn1)C=O
Rotational constants A, B, C (GHz): 5.73686, 1.64653, 1.27935
Dipole moment mu (Debye): 3.738
Isotropic polarizability alpha (Bohr^3): 60.1
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.1066
HOMO-LUMO gap (Hartree): 0.1492
Electronic spatial extent r2 (Bohr^2): 848.5008
Zero-point vibrational energy (Hartree): 0.07295
Internal energy at 0 K (Hartree): -393.584376
Internal energy at 298.15 K (Hartree): -393.578168
Enthalpy at 298.15 K (Hartree): -393.577224
Free energy at 298.15 K (Hartree): -393.615181
Heat capacity at 298.15 K (cal/mol K): 21.62
Atomization energy at 0 K (kcal/mol): -1179.9095652631
Atomization energy at 298.15 K (kcal/mol): -1185.790579611
Atomization enthalpy at 298.15 K (kcal/mol): -1191.716147098
Atomization free energy at 298.15 K (kcal/mol): -1104.9862456811