Molecule SMILES: CC(C)C(=N)OCC#C
Rotational constants A, B, C (GHz): 3.63775, 0.79297, 0.69578
Dipole moment mu (Debye): 1.7617
Isotropic polarizability alpha (Bohr^3): 83.53
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 1658.3969
Zero-point vibrational energy (Hartree): 0.167579
Internal energy at 0 K (Hartree): -403.121561
Internal energy at 298.15 K (Hartree): -403.110964
Enthalpy at 298.15 K (Hartree): -403.11002
Free energy at 298.15 K (Hartree): -403.158043
Heat capacity at 298.15 K (cal/mol K): 37.836
Atomization energy at 0 K (kcal/mol): -1909.330419426
Atomization energy at 298.15 K (kcal/mol): -1920.4561539961
Atomization enthalpy at 298.15 K (kcal/mol): -1931.718058019
Atomization free energy at 298.15 K (kcal/mol): -1775.9747167821