Molecule SMILES: NCC1(NC1C#C)C#N
Rotational constants A, B, C (GHz): 2.44373, 1.22429, 0.96107
Dipole moment mu (Debye): 3.778
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0035
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 1236.1964
Zero-point vibrational energy (Hartree): 0.123527
Internal energy at 0 K (Hartree): -396.867355
Internal energy at 298.15 K (Hartree): -396.858046
Enthalpy at 298.15 K (Hartree): -396.857101
Free energy at 298.15 K (Hartree): -396.901593
Heat capacity at 298.15 K (cal/mol K): 33.707
Atomization energy at 0 K (kcal/mol): -1589.623996561
Atomization energy at 298.15 K (kcal/mol): -1598.003124238
Atomization enthalpy at 298.15 K (kcal/mol): -1606.892416732
Atomization free energy at 298.15 K (kcal/mol): -1481.241897099