Molecule SMILES: CC(C#C)(C#N)C1CO1
Rotational constants A, B, C (GHz): 2.07671, 1.44863, 1.25028
Dipole moment mu (Debye): 4.0169
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.2821
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2881
Electronic spatial extent r2 (Bohr^2): 1102.616
Zero-point vibrational energy (Hartree): 0.121282
Internal energy at 0 K (Hartree): -400.696086
Internal energy at 298.15 K (Hartree): -400.686771
Enthalpy at 298.15 K (Hartree): -400.685827
Free energy at 298.15 K (Hartree): -400.730175
Heat capacity at 298.15 K (cal/mol K): 33.64
Atomization energy at 0 K (kcal/mol): -1643.026267479
Atomization energy at 298.15 K (kcal/mol): -1651.4022576111
Atomization enthalpy at 298.15 K (kcal/mol): -1660.292177614
Atomization free energy at 298.15 K (kcal/mol): -1534.910859342