Molecule SMILES: C#CCC(=NO)C#C
Rotational constants A, B, C (GHz): 3.70487, 1.35123, 0.9961
Dipole moment mu (Debye): 0.6382
Isotropic polarizability alpha (Bohr^3): 70.97
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1091.3741
Zero-point vibrational energy (Hartree): 0.091451
Internal energy at 0 K (Hartree): -361.34644
Internal energy at 298.15 K (Hartree): -361.337818
Enthalpy at 298.15 K (Hartree): -361.336874
Free energy at 298.15 K (Hartree): -361.379798
Heat capacity at 298.15 K (cal/mol K): 30.819
Atomization energy at 0 K (kcal/mol): -1327.810926527
Atomization energy at 298.15 K (kcal/mol): -1333.9554946551
Atomization enthalpy at 298.15 K (kcal/mol): -1341.067054152
Atomization free energy at 298.15 K (kcal/mol): -1241.734889488