Molecule SMILES: CCC(C#C)C(C)=NO
Rotational constants A, B, C (GHz): 2.2578, 1.0917, 0.82034
Dipole moment mu (Debye): 0.3544
Isotropic polarizability alpha (Bohr^3): 84.44
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1460.1627
Zero-point vibrational energy (Hartree): 0.166533
Internal energy at 0 K (Hartree): -403.082964
Internal energy at 298.15 K (Hartree): -403.071951
Enthalpy at 298.15 K (Hartree): -403.071006
Free energy at 298.15 K (Hartree): -403.119755
Heat capacity at 298.15 K (cal/mol K): 39.23
Atomization energy at 0 K (kcal/mol): -1885.1104545531
Atomization energy at 298.15 K (kcal/mol): -1895.9751453791
Atomization enthalpy at 298.15 K (kcal/mol): -1907.236421893
Atomization free energy at 298.15 K (kcal/mol): -1751.9486521901