Molecule SMILES: CCNC(C)(C#C)C#N
Rotational constants A, B, C (GHz): 2.08864, 1.14337, 0.95527
Dipole moment mu (Debye): 4.2751
Isotropic polarizability alpha (Bohr^3): 82.56
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 1365.4415
Zero-point vibrational energy (Hartree): 0.156057
Internal energy at 0 K (Hartree): -382.033242
Internal energy at 298.15 K (Hartree): -382.022664
Enthalpy at 298.15 K (Hartree): -382.02172
Free energy at 298.15 K (Hartree): -382.068788
Heat capacity at 298.15 K (cal/mol K): 38.126
Atomization energy at 0 K (kcal/mol): -1841.981133474
Atomization energy at 298.15 K (kcal/mol): -1852.2302379711
Atomization enthalpy at 298.15 K (kcal/mol): -1862.899145989
Atomization free energy at 298.15 K (kcal/mol): -1714.671480045