Molecule SMILES: N=C1CN=C(CC#C)N1
Rotational constants A, B, C (GHz): 5.79636, 0.8864, 0.77616
Dipole moment mu (Debye): 3.5975
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 1402.654
Zero-point vibrational energy (Hartree): 0.123836
Internal energy at 0 K (Hartree): -396.919887
Internal energy at 298.15 K (Hartree): -396.911191
Enthalpy at 298.15 K (Hartree): -396.910247
Free energy at 298.15 K (Hartree): -396.954024
Heat capacity at 298.15 K (cal/mol K): 31.739
Atomization energy at 0 K (kcal/mol): -1622.588299349
Atomization energy at 298.15 K (kcal/mol): -1631.352090043
Atomization enthalpy at 298.15 K (kcal/mol): -1640.242010046
Atomization free energy at 298.15 K (kcal/mol): -1514.142821478