Molecule SMILES: CCN(CC#C)CC#N
Rotational constants A, B, C (GHz): 2.966, 0.91431, 0.80063
Dipole moment mu (Debye): 3.9083
Isotropic polarizability alpha (Bohr^3): 82.06
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 1459.8297
Zero-point vibrational energy (Hartree): 0.156538
Internal energy at 0 K (Hartree): -382.027634
Internal energy at 298.15 K (Hartree): -382.017295
Enthalpy at 298.15 K (Hartree): -382.016351
Free energy at 298.15 K (Hartree): -382.063935
Heat capacity at 298.15 K (cal/mol K): 36.536
Atomization energy at 0 K (kcal/mol): -1838.462063002
Atomization energy at 298.15 K (kcal/mol): -1848.8611421501
Atomization enthalpy at 298.15 K (kcal/mol): -1859.530050168
Atomization free energy at 298.15 K (kcal/mol): -1711.6261788681