Molecule SMILES: c1c(ncn1CC#N)N
Rotational constants A, B, C (GHz): 4.18012, 0.96264, 0.85605
Dipole moment mu (Debye): 1.9088
Isotropic polarizability alpha (Bohr^3): 73.19
HOMO energy (Hartree): -0.1989
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 1308.0511
Zero-point vibrational energy (Hartree): 0.114576
Internal energy at 0 K (Hartree): -413.025627
Internal energy at 298.15 K (Hartree): -413.017383
Enthalpy at 298.15 K (Hartree): -413.016439
Free energy at 298.15 K (Hartree): -413.059406
Heat capacity at 298.15 K (cal/mol K): 29.868
Atomization energy at 0 K (kcal/mol): -1540.336929665
Atomization energy at 298.15 K (kcal/mol): -1548.495174174
Atomization enthalpy at 298.15 K (kcal/mol): -1556.792098172
Atomization free energy at 298.15 K (kcal/mol): -1438.044177539