Molecule SMILES: C#CCN=c1[nH]cco1
Rotational constants A, B, C (GHz): 4.05922, 1.03186, 0.92877
Dipole moment mu (Debye): 3.7548
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.1963
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1250.7173
Zero-point vibrational energy (Hartree): 0.111703
Internal energy at 0 K (Hartree): -416.780688
Internal energy at 298.15 K (Hartree): -416.772149
Enthalpy at 298.15 K (Hartree): -416.771205
Free energy at 298.15 K (Hartree): -416.814918
Heat capacity at 298.15 K (cal/mol K): 30.893
Atomization energy at 0 K (kcal/mol): -1547.510612553
Atomization energy at 298.15 K (kcal/mol): -1555.484369416
Atomization enthalpy at 298.15 K (kcal/mol): -1563.781293414
Atomization free energy at 298.15 K (kcal/mol): -1445.861057152