Molecule SMILES: CC#CC(=NO)C#C
Rotational constants A, B, C (GHz): 3.74173, 1.12319, 0.86856
Dipole moment mu (Debye): 0.8254
Isotropic polarizability alpha (Bohr^3): 78.37
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.051
HOMO-LUMO gap (Hartree): 0.1787
Electronic spatial extent r2 (Bohr^2): 1266.4262
Zero-point vibrational energy (Hartree): 0.091713
Internal energy at 0 K (Hartree): -361.359729
Internal energy at 298.15 K (Hartree): -361.350685
Enthalpy at 298.15 K (Hartree): -361.34974
Free energy at 298.15 K (Hartree): -361.394687
Heat capacity at 298.15 K (cal/mol K): 30.82
Atomization energy at 0 K (kcal/mol): -1336.149893628
Atomization energy at 298.15 K (kcal/mol): -1342.029652958
Atomization enthalpy at 298.15 K (kcal/mol): -1349.140584946
Atomization free energy at 298.15 K (kcal/mol): -1251.077870989