Molecule SMILES: C#CCC1=NCCO1
Rotational constants A, B, C (GHz): 5.17699, 1.30428, 1.16373
Dipole moment mu (Debye): 1.475
Isotropic polarizability alpha (Bohr^3): 67.5
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 1031.5186
Zero-point vibrational energy (Hartree): 0.11886
Internal energy at 0 K (Hartree): -362.645184
Internal energy at 298.15 K (Hartree): -362.637455
Enthalpy at 298.15 K (Hartree): -362.636511
Free energy at 298.15 K (Hartree): -362.678196
Heat capacity at 298.15 K (cal/mol K): 27.293
Atomization energy at 0 K (kcal/mol): -1514.932855309
Atomization energy at 298.15 K (kcal/mol): -1523.414894462
Atomization enthalpy at 298.15 K (kcal/mol): -1531.712445969
Atomization free energy at 298.15 K (kcal/mol): -1415.2687383841