Molecule SMILES: CCC(=NO)C#CC#N
Rotational constants A, B, C (GHz): 3.15968, 0.76596, 0.62121
Dipole moment mu (Debye): 4.6064
Isotropic polarizability alpha (Bohr^3): 88.06
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.0819
HOMO-LUMO gap (Hartree): 0.1812
Electronic spatial extent r2 (Bohr^2): 1699.4215
Zero-point vibrational energy (Hartree): 0.110654
Internal energy at 0 K (Hartree): -416.758196
Internal energy at 298.15 K (Hartree): -416.748636
Enthalpy at 298.15 K (Hartree): -416.747692
Free energy at 298.15 K (Hartree): -416.793508
Heat capacity at 298.15 K (cal/mol K): 33.153
Atomization energy at 0 K (kcal/mol): -1533.396680125
Atomization energy at 298.15 K (kcal/mol): -1540.729750299
Atomization enthalpy at 298.15 K (kcal/mol): -1549.026674297
Atomization free energy at 298.15 K (kcal/mol): -1432.426089462