Molecule SMILES: CCN=C1C=CNN=N1
Rotational constants A, B, C (GHz): 4.48352, 0.98218, 0.84688
Dipole moment mu (Debye): 4.4449
Isotropic polarizability alpha (Bohr^3): 85.59
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): -0.0534
HOMO-LUMO gap (Hartree): 0.1609
Electronic spatial extent r2 (Bohr^2): 1366.3659
Zero-point vibrational energy (Hartree): 0.136492
Internal energy at 0 K (Hartree): -414.159442
Internal energy at 298.15 K (Hartree): -414.150883
Enthalpy at 298.15 K (Hartree): -414.149938
Free energy at 298.15 K (Hartree): -414.194315
Heat capacity at 298.15 K (cal/mol K): 30.938
Atomization energy at 0 K (kcal/mol): -1623.9644265861
Atomization energy at 298.15 K (kcal/mol): -1633.7021112481
Atomization enthalpy at 298.15 K (kcal/mol): -1643.184399747
Atomization free energy at 298.15 K (kcal/mol): -1508.9872075341