Molecule SMILES: CC(OCC1CN1)C#C
Rotational constants A, B, C (GHz): 3.93581, 0.72186, 0.66426
Dipole moment mu (Debye): 2.7085
Isotropic polarizability alpha (Bohr^3): 83.05
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 1726.7115
Zero-point vibrational energy (Hartree): 0.168243
Internal energy at 0 K (Hartree): -403.069488
Internal energy at 298.15 K (Hartree): -403.059353
Enthalpy at 298.15 K (Hartree): -403.058409
Free energy at 298.15 K (Hartree): -403.105891
Heat capacity at 298.15 K (cal/mol K): 36.293
Atomization energy at 0 K (kcal/mol): -1876.654143269
Atomization energy at 298.15 K (kcal/mol): -1888.069786997
Atomization enthalpy at 298.15 K (kcal/mol): -1899.33169102
Atomization free energy at 298.15 K (kcal/mol): -1743.248867414