Molecule SMILES: CC1CC2=NC(N)=CN12
Rotational constants A, B, C (GHz): 4.73808, 1.12421, 0.94617
Dipole moment mu (Debye): 2.7827
Isotropic polarizability alpha (Bohr^3): 80.99
HOMO energy (Hartree): -0.1788
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1247.9259
Zero-point vibrational energy (Hartree): 0.149488
Internal energy at 0 K (Hartree): -398.138312
Internal energy at 298.15 K (Hartree): -398.130063
Enthalpy at 298.15 K (Hartree): -398.129118
Free energy at 298.15 K (Hartree): -398.171011
Heat capacity at 298.15 K (cal/mol K): 31.54
Atomization energy at 0 K (kcal/mol): -1759.30933276
Atomization energy at 298.15 K (kcal/mol): -1770.1307254651
Atomization enthalpy at 298.15 K (kcal/mol): -1780.206009969
Atomization free energy at 298.15 K (kcal/mol): -1636.5905351751