Molecule SMILES: NCC1(CN1)C#N
Rotational constants A, B, C (GHz): 3.08314, 2.77037, 1.73427
Dipole moment mu (Debye): 6.0077
Isotropic polarizability alpha (Bohr^3): 58.21
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 738.3162
Zero-point vibrational energy (Hartree): 0.114381
Internal energy at 0 K (Hartree): -320.728167
Internal energy at 298.15 K (Hartree): -320.720932
Enthalpy at 298.15 K (Hartree): -320.719988
Free energy at 298.15 K (Hartree): -320.759351
Heat capacity at 298.15 K (cal/mol K): 25.927
Atomization energy at 0 K (kcal/mol): -1309.978375765
Atomization energy at 298.15 K (kcal/mol): -1317.880596602
Atomization enthalpy at 298.15 K (kcal/mol): -1325.585779613
Atomization free energy at 298.15 K (kcal/mol): -1217.934100627