Molecule SMILES: c1nncn1CCC#N
Rotational constants A, B, C (GHz): 6.90267, 0.74047, 0.70611
Dipole moment mu (Debye): 1.9889
Isotropic polarizability alpha (Bohr^3): 70.74
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1498.7902
Zero-point vibrational energy (Hartree): 0.114553
Internal energy at 0 K (Hartree): -413.011392
Internal energy at 298.15 K (Hartree): -413.003409
Enthalpy at 298.15 K (Hartree): -413.002464
Free energy at 298.15 K (Hartree): -413.045461
Heat capacity at 298.15 K (cal/mol K): 27.737
Atomization energy at 0 K (kcal/mol): -1531.40433905
Atomization energy at 298.15 K (kcal/mol): -1539.726363408
Atomization enthalpy at 298.15 K (kcal/mol): -1548.022659897
Atomization free energy at 298.15 K (kcal/mol): -1429.293564534