Molecule SMILES: CCC#CC(=NO)C#C
Rotational constants A, B, C (GHz): 3.27929, 0.73364, 0.60399
Dipole moment mu (Debye): 0.9034
Isotropic polarizability alpha (Bohr^3): 90.41
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0504
HOMO-LUMO gap (Hartree): 0.1783
Electronic spatial extent r2 (Bohr^2): 1801.0594
Zero-point vibrational energy (Hartree): 0.120572
Internal energy at 0 K (Hartree): -400.647549
Internal energy at 298.15 K (Hartree): -400.63737
Enthalpy at 298.15 K (Hartree): -400.636426
Free energy at 298.15 K (Hartree): -400.684078
Heat capacity at 298.15 K (cal/mol K): 35.51
Atomization energy at 0 K (kcal/mol): -1612.5688631461
Atomization energy at 298.15 K (kcal/mol): -1620.402685502
Atomization enthalpy at 298.15 K (kcal/mol): -1629.292605505
Atomization free energy at 298.15 K (kcal/mol): -1505.9845769691