Molecule SMILES: CCN=C1C=CNN=C1
Rotational constants A, B, C (GHz): 4.0699, 1.01718, 0.8719
Dipole moment mu (Debye): 3.2494
Isotropic polarizability alpha (Bohr^3): 88.5
HOMO energy (Hartree): -0.1989
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.1684
Electronic spatial extent r2 (Bohr^2): 1348.4741
Zero-point vibrational energy (Hartree): 0.149543
Internal energy at 0 K (Hartree): -398.132987
Internal energy at 298.15 K (Hartree): -398.124593
Enthalpy at 298.15 K (Hartree): -398.123649
Free energy at 298.15 K (Hartree): -398.166689
Heat capacity at 298.15 K (cal/mol K): 31.314
Atomization energy at 0 K (kcal/mol): -1755.9678473351
Atomization energy at 298.15 K (kcal/mol): -1766.6982512351
Atomization enthalpy at 298.15 K (kcal/mol): -1776.774163248
Atomization free energy at 298.15 K (kcal/mol): -1633.8784412771