Molecule SMILES: CC#CC(C)OC=N
Rotational constants A, B, C (GHz): 2.68686, 1.19216, 0.86179
Dipole moment mu (Debye): 3.855
Isotropic polarizability alpha (Bohr^3): 75.87
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 1341.1957
Zero-point vibrational energy (Hartree): 0.139202
Internal energy at 0 K (Hartree): -363.837969
Internal energy at 298.15 K (Hartree): -363.828089
Enthalpy at 298.15 K (Hartree): -363.827145
Free energy at 298.15 K (Hartree): -363.874777
Heat capacity at 298.15 K (cal/mol K): 32.734
Atomization energy at 0 K (kcal/mol): -1635.56455796
Atomization energy at 298.15 K (kcal/mol): -1644.473930742
Atomization enthalpy at 298.15 K (kcal/mol): -1653.957474259
Atomization free energy at 298.15 K (kcal/mol): -1524.9115034271