Molecule SMILES: CCCC(=NO)C#CC
Rotational constants A, B, C (GHz): 2.42093, 0.78035, 0.59883
Dipole moment mu (Debye): 1.0885
Isotropic polarizability alpha (Bohr^3): 91.25
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1896.0791
Zero-point vibrational energy (Hartree): 0.167297
Internal energy at 0 K (Hartree): -403.096304
Internal energy at 298.15 K (Hartree): -403.085038
Enthalpy at 298.15 K (Hartree): -403.084094
Free energy at 298.15 K (Hartree): -403.134618
Heat capacity at 298.15 K (cal/mol K): 38.469
Atomization energy at 0 K (kcal/mol): -1893.481424613
Atomization energy at 298.15 K (kcal/mol): -1904.187355662
Atomization enthalpy at 298.15 K (kcal/mol): -1915.449259685
Atomization free energy at 298.15 K (kcal/mol): -1761.275318457