Molecule SMILES: OCC(C=O)(C#C)C#N
Rotational constants A, B, C (GHz): 1.8437, 1.50441, 1.23133
Dipole moment mu (Debye): 4.1184
Isotropic polarizability alpha (Bohr^3): 69.08
HOMO energy (Hartree): -0.2813
LUMO energy (Hartree): -0.0731
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 1090.7662
Zero-point vibrational energy (Hartree): 0.097486
Internal energy at 0 K (Hartree): -436.652647
Internal energy at 298.15 K (Hartree): -436.643236
Enthalpy at 298.15 K (Hartree): -436.642292
Free energy at 298.15 K (Hartree): -436.687034
Heat capacity at 298.15 K (cal/mol K): 33
Atomization energy at 0 K (kcal/mol): -1479.4346711791
Atomization energy at 298.15 K (kcal/mol): -1485.97268745
Atomization enthalpy at 298.15 K (kcal/mol): -1493.676615443
Atomization free energy at 298.15 K (kcal/mol): -1384.621198824