Molecule SMILES: CC(CC#C)NCC#N
Rotational constants A, B, C (GHz): 2.13728, 0.95543, 0.69126
Dipole moment mu (Debye): 4.3699
Isotropic polarizability alpha (Bohr^3): 82.57
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1597.0075
Zero-point vibrational energy (Hartree): 0.15718
Internal energy at 0 K (Hartree): -382.04117
Internal energy at 298.15 K (Hartree): -382.030869
Enthalpy at 298.15 K (Hartree): -382.029925
Free energy at 298.15 K (Hartree): -382.077375
Heat capacity at 298.15 K (cal/mol K): 36.578
Atomization energy at 0 K (kcal/mol): -1846.9560248261
Atomization energy at 298.15 K (kcal/mol): -1857.3789493161
Atomization enthalpy at 298.15 K (kcal/mol): -1868.047857334
Atomization free energy at 298.15 K (kcal/mol): -1720.0598998281