Molecule SMILES: NC1(CCC1C#N)C#C
Rotational constants A, B, C (GHz): 2.29205, 1.38763, 1.11919
Dipole moment mu (Debye): 4.1659
Isotropic polarizability alpha (Bohr^3): 79.46
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1145.946
Zero-point vibrational energy (Hartree): 0.135501
Internal energy at 0 K (Hartree): -380.834942
Internal energy at 298.15 K (Hartree): -380.825966
Enthalpy at 298.15 K (Hartree): -380.825022
Free energy at 298.15 K (Hartree): -380.86843
Heat capacity at 298.15 K (cal/mol K): 33.776
Atomization energy at 0 K (kcal/mol): -1717.888718688
Atomization energy at 298.15 K (kcal/mol): -1727.365987115
Atomization enthalpy at 298.15 K (kcal/mol): -1736.848903123
Atomization free energy at 298.15 K (kcal/mol): -1602.658613509