Molecule SMILES: N=COCC(C#C)C#N
Rotational constants A, B, C (GHz): 3.21352, 0.95835, 0.7703
Dipole moment mu (Debye): 4.0909
Isotropic polarizability alpha (Bohr^3): 73.98
HOMO energy (Hartree): -0.2759
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1406.4961
Zero-point vibrational energy (Hartree): 0.110323
Internal energy at 0 K (Hartree): -416.770048
Internal energy at 298.15 K (Hartree): -416.760574
Enthalpy at 298.15 K (Hartree): -416.75963
Free energy at 298.15 K (Hartree): -416.8055
Heat capacity at 298.15 K (cal/mol K): 32.566
Atomization energy at 0 K (kcal/mol): -1540.833916793
Atomization energy at 298.15 K (kcal/mol): -1548.220952741
Atomization enthalpy at 298.15 K (kcal/mol): -1556.517876739
Atomization free energy at 298.15 K (kcal/mol): -1439.95117739