Molecule SMILES: CC(C#C)C(CO)C#N
Rotational constants A, B, C (GHz): 2.26241, 1.21122, 0.83391
Dipole moment mu (Debye): 3.4414
Isotropic polarizability alpha (Bohr^3): 78.0
HOMO energy (Hartree): -0.2746
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 1357.8236
Zero-point vibrational energy (Hartree): 0.14499
Internal energy at 0 K (Hartree): -401.924277
Internal energy at 298.15 K (Hartree): -401.914035
Enthalpy at 298.15 K (Hartree): -401.913091
Free energy at 298.15 K (Hartree): -401.959782
Heat capacity at 298.15 K (cal/mol K): 36.567
Atomization energy at 0 K (kcal/mol): -1785.8755537841
Atomization energy at 298.15 K (kcal/mol): -1795.4469485611
Atomization enthalpy at 298.15 K (kcal/mol): -1805.522860574
Atomization free energy at 298.15 K (kcal/mol): -1665.2777366191