Molecule SMILES: CC(C)(C#C)NCC#N
Rotational constants A, B, C (GHz): 2.94648, 0.8639, 0.78672
Dipole moment mu (Debye): 4.3641
Isotropic polarizability alpha (Bohr^3): 82.7
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1503.5428
Zero-point vibrational energy (Hartree): 0.156099
Internal energy at 0 K (Hartree): -382.035735
Internal energy at 298.15 K (Hartree): -382.025241
Enthalpy at 298.15 K (Hartree): -382.024297
Free energy at 298.15 K (Hartree): -382.071566
Heat capacity at 298.15 K (cal/mol K): 37.974
Atomization energy at 0 K (kcal/mol): -1843.545513411
Atomization energy at 298.15 K (kcal/mol): -1853.847328664
Atomization enthalpy at 298.15 K (kcal/mol): -1864.516236682
Atomization free energy at 298.15 K (kcal/mol): -1716.4147000471