Molecule SMILES: O=CC1CC2=NC=NN12
Rotational constants A, B, C (GHz): 4.72525, 1.19494, 1.02011
Dipole moment mu (Debye): 1.9857
Isotropic polarizability alpha (Bohr^3): 67.68
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0562
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 1096.0023
Zero-point vibrational energy (Hartree): 0.10212
Internal energy at 0 K (Hartree): -432.850342
Internal energy at 298.15 K (Hartree): -432.843092
Enthalpy at 298.15 K (Hartree): -432.842148
Free energy at 298.15 K (Hartree): -432.883287
Heat capacity at 298.15 K (cal/mol K): 25.508
Atomization energy at 0 K (kcal/mol): -1442.6149530951
Atomization energy at 298.15 K (kcal/mol): -1450.5083888061
Atomization enthalpy at 298.15 K (kcal/mol): -1458.212316799
Atomization free energy at 298.15 K (kcal/mol): -1346.5364225961