Molecule SMILES: CC(C#C)N(C)CC#N
Rotational constants A, B, C (GHz): 3.25808, 0.88553, 0.8059
Dipole moment mu (Debye): 4.2414
Isotropic polarizability alpha (Bohr^3): 82.5
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 1460.1504
Zero-point vibrational energy (Hartree): 0.156345
Internal energy at 0 K (Hartree): -382.02833
Internal energy at 298.15 K (Hartree): -382.018
Enthalpy at 298.15 K (Hartree): -382.017056
Free energy at 298.15 K (Hartree): -382.063747
Heat capacity at 298.15 K (cal/mol K): 37.119
Atomization energy at 0 K (kcal/mol): -1838.898809266
Atomization energy at 298.15 K (kcal/mol): -1849.303535995
Atomization enthalpy at 298.15 K (kcal/mol): -1859.972444013
Atomization free energy at 298.15 K (kcal/mol): -1711.508207176