Molecule SMILES: [O-]N=C(C#N)C1CC[NH2+]1
Rotational constants A, B, C (GHz): 2.99244, 0.83363, 0.67187
Dipole moment mu (Debye): 6.6366
Isotropic polarizability alpha (Bohr^3): 80.76
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.1059
HOMO-LUMO gap (Hartree): 0.1276
Electronic spatial extent r2 (Bohr^2): 1603.7892
Zero-point vibrational energy (Hartree): 0.122088
Internal energy at 0 K (Hartree): -434.005677
Internal energy at 298.15 K (Hartree): -433.995946
Enthalpy at 298.15 K (Hartree): -433.995001
Free energy at 298.15 K (Hartree): -434.041491
Heat capacity at 298.15 K (cal/mol K): 33.363
Atomization energy at 0 K (kcal/mol): -1539.746443696
Atomization energy at 298.15 K (kcal/mol): -1547.860135066
Atomization enthalpy at 298.15 K (kcal/mol): -1556.74942756
Atomization free energy at 298.15 K (kcal/mol): -1432.097274746