Molecule SMILES: CC(CC#C)C(N)C#N
Rotational constants A, B, C (GHz): 3.46092, 0.8352, 0.77215
Dipole moment mu (Debye): 2.5008
Isotropic polarizability alpha (Bohr^3): 82.03
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 1501.1285
Zero-point vibrational energy (Hartree): 0.157611
Internal energy at 0 K (Hartree): -382.04842
Internal energy at 298.15 K (Hartree): -382.038073
Enthalpy at 298.15 K (Hartree): -382.037128
Free energy at 298.15 K (Hartree): -382.083856
Heat capacity at 298.15 K (cal/mol K): 37.482
Atomization energy at 0 K (kcal/mol): -1851.5054650761
Atomization energy at 298.15 K (kcal/mol): -1861.8995241521
Atomization enthalpy at 298.15 K (kcal/mol): -1872.567804661
Atomization free energy at 298.15 K (kcal/mol): -1724.1267856571