Molecule SMILES: CCCC(=NO)CC#C
Rotational constants A, B, C (GHz): 1.62472, 1.16685, 0.69052
Dipole moment mu (Debye): 0.0832
Isotropic polarizability alpha (Bohr^3): 84.33
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1627.0177
Zero-point vibrational energy (Hartree): 0.166916
Internal energy at 0 K (Hartree): -403.082657
Internal energy at 298.15 K (Hartree): -403.071891
Enthalpy at 298.15 K (Hartree): -403.070947
Free energy at 298.15 K (Hartree): -403.119484
Heat capacity at 298.15 K (cal/mol K): 38.526
Atomization energy at 0 K (kcal/mol): -1884.9178092901
Atomization energy at 298.15 K (kcal/mol): -1895.9374948391
Atomization enthalpy at 298.15 K (kcal/mol): -1907.199398862
Atomization free energy at 298.15 K (kcal/mol): -1751.7785972511