Molecule SMILES: CC(=N)OC(C)(C)C#C
Rotational constants A, B, C (GHz): 2.70036, 1.12637, 0.9682
Dipole moment mu (Debye): 1.0753
Isotropic polarizability alpha (Bohr^3): 82.89
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2849
Electronic spatial extent r2 (Bohr^2): 1324.2292
Zero-point vibrational energy (Hartree): 0.166446
Internal energy at 0 K (Hartree): -403.129146
Internal energy at 298.15 K (Hartree): -403.118451
Enthalpy at 298.15 K (Hartree): -403.117507
Free energy at 298.15 K (Hartree): -403.1645
Heat capacity at 298.15 K (cal/mol K): 39.292
Atomization energy at 0 K (kcal/mol): -1914.090075191
Atomization energy at 298.15 K (kcal/mol): -1925.154313879
Atomization enthalpy at 298.15 K (kcal/mol): -1936.416217902
Atomization free energy at 298.15 K (kcal/mol): -1780.026542395