Molecule SMILES: c1c(ncn1C=O)N
Rotational constants A, B, C (GHz): 7.54937, 1.31376, 1.12032
Dipole moment mu (Debye): 3.4107
Isotropic polarizability alpha (Bohr^3): 64.58
HOMO energy (Hartree): -0.207
LUMO energy (Hartree): -0.0449
HOMO-LUMO gap (Hartree): 0.162
Electronic spatial extent r2 (Bohr^2): 977.5432
Zero-point vibrational energy (Hartree): 0.097301
Internal energy at 0 K (Hartree): -394.832761
Internal energy at 298.15 K (Hartree): -394.825817
Enthalpy at 298.15 K (Hartree): -394.824873
Free energy at 298.15 K (Hartree): -394.863832
Heat capacity at 298.15 K (cal/mol K): 25.527
Atomization energy at 0 K (kcal/mol): -1335.430768314
Atomization energy at 298.15 K (kcal/mol): -1342.627041526
Atomization enthalpy at 298.15 K (kcal/mol): -1349.738601023
Atomization free energy at 298.15 K (kcal/mol): -1247.303404354