Molecule SMILES: CCC1NC1(C#C)C#N
Rotational constants A, B, C (GHz): 2.37221, 1.18612, 0.89044
Dipole moment mu (Debye): 3.3153
Isotropic polarizability alpha (Bohr^3): 81.33
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1330.9612
Zero-point vibrational energy (Hartree): 0.133968
Internal energy at 0 K (Hartree): -380.823453
Internal energy at 298.15 K (Hartree): -380.813961
Enthalpy at 298.15 K (Hartree): -380.813017
Free energy at 298.15 K (Hartree): -380.857979
Heat capacity at 298.15 K (cal/mol K): 34.373
Atomization energy at 0 K (kcal/mol): -1710.679267787
Atomization energy at 298.15 K (kcal/mol): -1719.8327415701
Atomization enthalpy at 298.15 K (kcal/mol): -1729.315657578
Atomization free energy at 298.15 K (kcal/mol): -1596.10051695