Molecule SMILES: N=C1C=NN2CCC2=C1
Rotational constants A, B, C (GHz): 4.12005, 1.39103, 1.05388
Dipole moment mu (Debye): 4.5177
Isotropic polarizability alpha (Bohr^3): 84.61
HOMO energy (Hartree): -0.1967
LUMO energy (Hartree): -0.0315
HOMO-LUMO gap (Hartree): 0.1652
Electronic spatial extent r2 (Bohr^2): 1093.114
Zero-point vibrational energy (Hartree): 0.127421
Internal energy at 0 K (Hartree): -396.917605
Internal energy at 298.15 K (Hartree): -396.910514
Enthalpy at 298.15 K (Hartree): -396.909569
Free energy at 298.15 K (Hartree): -396.949484
Heat capacity at 298.15 K (cal/mol K): 27.174
Atomization energy at 0 K (kcal/mol): -1621.156323811
Atomization energy at 298.15 K (kcal/mol): -1630.92726645
Atomization enthalpy at 298.15 K (kcal/mol): -1639.816558944
Atomization free energy at 298.15 K (kcal/mol): -1511.293930618