Molecule SMILES: C1NC2C1N1C=CN=C21
Rotational constants A, B, C (GHz): 3.98578, 1.60686, 1.38119
Dipole moment mu (Debye): 3.0983
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 929.3356
Zero-point vibrational energy (Hartree): 0.128707
Internal energy at 0 K (Hartree): -396.896257
Internal energy at 298.15 K (Hartree): -396.889903
Enthalpy at 298.15 K (Hartree): -396.888959
Free energy at 298.15 K (Hartree): -396.927151
Heat capacity at 298.15 K (cal/mol K): 25.18
Atomization energy at 0 K (kcal/mol): -1607.760261679
Atomization energy at 298.15 K (kcal/mol): -1617.993678451
Atomization enthalpy at 298.15 K (kcal/mol): -1626.883598454
Atomization free energy at 298.15 K (kcal/mol): -1497.279772121