Molecule SMILES: C1CN(C1)CC#CC#N
Rotational constants A, B, C (GHz): 5.94649, 0.62216, 0.57914
Dipole moment mu (Debye): 5.6079
Isotropic polarizability alpha (Bohr^3): 87.91
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.196
Electronic spatial extent r2 (Bohr^2): 1838.8976
Zero-point vibrational energy (Hartree): 0.136121
Internal energy at 0 K (Hartree): -380.827502
Internal energy at 298.15 K (Hartree): -380.818695
Enthalpy at 298.15 K (Hartree): -380.817751
Free energy at 298.15 K (Hartree): -380.862386
Heat capacity at 298.15 K (cal/mol K): 31.1
Atomization energy at 0 K (kcal/mol): -1713.220051728
Atomization energy at 298.15 K (kcal/mol): -1722.803369176
Atomization enthalpy at 298.15 K (kcal/mol): -1732.286285184
Atomization free energy at 298.15 K (kcal/mol): -1598.865949113