Molecule SMILES: C1N=CN2C=NCCC12
Rotational constants A, B, C (GHz): 3.56066, 1.54102, 1.13609
Dipole moment mu (Debye): 1.2545
Isotropic polarizability alpha (Bohr^3): 79.37
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1050.2912
Zero-point vibrational energy (Hartree): 0.152355
Internal energy at 0 K (Hartree): -398.160265
Internal energy at 298.15 K (Hartree): -398.153229
Enthalpy at 298.15 K (Hartree): -398.152285
Free energy at 298.15 K (Hartree): -398.191939
Heat capacity at 298.15 K (cal/mol K): 27.424
Atomization energy at 0 K (kcal/mol): -1773.085037837
Atomization energy at 298.15 K (kcal/mol): -1784.667598959
Atomization enthalpy at 298.15 K (kcal/mol): -1794.743510972
Atomization free energy at 298.15 K (kcal/mol): -1649.723043527