Molecule SMILES: CCC1=NC=NNC1=N
Rotational constants A, B, C (GHz): 2.70471, 1.49758, 0.97526
Dipole moment mu (Debye): 1.2409
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): -0.0625
HOMO-LUMO gap (Hartree): 0.1624
Electronic spatial extent r2 (Bohr^2): 1181.3687
Zero-point vibrational energy (Hartree): 0.137655
Internal energy at 0 K (Hartree): -414.203534
Internal energy at 298.15 K (Hartree): -414.195321
Enthalpy at 298.15 K (Hartree): -414.194377
Free energy at 298.15 K (Hartree): -414.236739
Heat capacity at 298.15 K (cal/mol K): 30.575
Atomization energy at 0 K (kcal/mol): -1651.632553414
Atomization energy at 298.15 K (kcal/mol): -1661.58735619
Atomization enthalpy at 298.15 K (kcal/mol): -1671.070272198
Atomization free energy at 298.15 K (kcal/mol): -1535.60864935