Molecule SMILES: CCC(C#N)(C#N)NC
Rotational constants A, B, C (GHz): 1.83596, 1.43737, 1.2019
Dipole moment mu (Debye): 3.9789
Isotropic polarizability alpha (Bohr^3): 76.61
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1188.2957
Zero-point vibrational energy (Hartree): 0.145963
Internal energy at 0 K (Hartree): -398.139389
Internal energy at 298.15 K (Hartree): -398.12913
Enthalpy at 298.15 K (Hartree): -398.128186
Free energy at 298.15 K (Hartree): -398.174455
Heat capacity at 298.15 K (cal/mol K): 36.08
Atomization energy at 0 K (kcal/mol): -1759.985159953
Atomization energy at 298.15 K (kcal/mol): -1769.545259568
Atomization enthalpy at 298.15 K (kcal/mol): -1779.621171581
Atomization free energy at 298.15 K (kcal/mol): -1638.7516761711