Molecule SMILES: CC#CC(=NO)CC#N
Rotational constants A, B, C (GHz): 1.93153, 1.16006, 0.73129
Dipole moment mu (Debye): 2.9432
Isotropic polarizability alpha (Bohr^3): 81.25
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0426
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 1479.3689
Zero-point vibrational energy (Hartree): 0.109396
Internal energy at 0 K (Hartree): -416.757241
Internal energy at 298.15 K (Hartree): -416.747148
Enthalpy at 298.15 K (Hartree): -416.746204
Free energy at 298.15 K (Hartree): -416.794785
Heat capacity at 298.15 K (cal/mol K): 33.805
Atomization energy at 0 K (kcal/mol): -1532.7974090301
Atomization energy at 298.15 K (kcal/mol): -1539.796016907
Atomization enthalpy at 298.15 K (kcal/mol): -1548.092940905
Atomization free energy at 298.15 K (kcal/mol): -1433.2274184551