Molecule SMILES: C1NC1C1=CN=CN1
Rotational constants A, B, C (GHz): 6.14772, 1.40824, 1.23561
Dipole moment mu (Debye): 5.0782
Isotropic polarizability alpha (Bohr^3): 67.95
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 956.263
Zero-point vibrational energy (Hartree): 0.122291
Internal energy at 0 K (Hartree): -358.848126
Internal energy at 298.15 K (Hartree): -358.841453
Enthalpy at 298.15 K (Hartree): -358.840509
Free energy at 298.15 K (Hartree): -358.879539
Heat capacity at 298.15 K (cal/mol K): 24.855
Atomization energy at 0 K (kcal/mol): -1481.405676948
Atomization energy at 298.15 K (kcal/mol): -1490.549738096
Atomization enthalpy at 298.15 K (kcal/mol): -1498.847289603
Atomization free energy at 298.15 K (kcal/mol): -1380.377982966