Molecule SMILES: CC1(NC1CC#N)C#C
Rotational constants A, B, C (GHz): 3.77821, 0.85623, 0.77661
Dipole moment mu (Debye): 4.2438
Isotropic polarizability alpha (Bohr^3): 80.93
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1456.8211
Zero-point vibrational energy (Hartree): 0.133983
Internal energy at 0 K (Hartree): -380.829165
Internal energy at 298.15 K (Hartree): -380.819634
Enthalpy at 298.15 K (Hartree): -380.81869
Free energy at 298.15 K (Hartree): -380.864003
Heat capacity at 298.15 K (cal/mol K): 34.445
Atomization energy at 0 K (kcal/mol): -1714.263599195
Atomization energy at 298.15 K (kcal/mol): -1723.3926001271
Atomization enthalpy at 298.15 K (kcal/mol): -1732.875516135
Atomization free energy at 298.15 K (kcal/mol): -1599.8806311661