Molecule SMILES: CN1C(=N)NC=NC1=O
Rotational constants A, B, C (GHz): 2.42906, 2.00989, 1.10743
Dipole moment mu (Debye): 5.4817
Isotropic polarizability alpha (Bohr^3): 70.38
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1018.5625
Zero-point vibrational energy (Hartree): 0.115233
Internal energy at 0 K (Hartree): -450.195049
Internal energy at 298.15 K (Hartree): -450.187234
Enthalpy at 298.15 K (Hartree): -450.18629
Free energy at 298.15 K (Hartree): -450.227681
Heat capacity at 298.15 K (cal/mol K): 28.757
Atomization energy at 0 K (kcal/mol): -1509.9749067
Atomization energy at 298.15 K (kcal/mol): -1518.401725061
Atomization enthalpy at 298.15 K (kcal/mol): -1526.698649059
Atomization free energy at 298.15 K (kcal/mol): -1406.706378079