Molecule SMILES: CCNC(CC#N)C#C
Rotational constants A, B, C (GHz): 1.68514, 1.21133, 0.73488
Dipole moment mu (Debye): 3.1718
Isotropic polarizability alpha (Bohr^3): 82.98
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1531.5596
Zero-point vibrational energy (Hartree): 0.15722
Internal energy at 0 K (Hartree): -382.041682
Internal energy at 298.15 K (Hartree): -382.031323
Enthalpy at 298.15 K (Hartree): -382.030379
Free energy at 298.15 K (Hartree): -382.077797
Heat capacity at 298.15 K (cal/mol K): 36.609
Atomization energy at 0 K (kcal/mol): -1847.277309434
Atomization energy at 298.15 K (kcal/mol): -1857.663838402
Atomization enthalpy at 298.15 K (kcal/mol): -1868.33274642
Atomization free energy at 298.15 K (kcal/mol): -1720.324708626