Molecule SMILES: CCOC(=N)CC#CC
Rotational constants A, B, C (GHz): 7.07213, 0.56255, 0.52791
Dipole moment mu (Debye): 1.2536
Isotropic polarizability alpha (Bohr^3): 86.22
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 2125.4463
Zero-point vibrational energy (Hartree): 0.168072
Internal energy at 0 K (Hartree): -403.143192
Internal energy at 298.15 K (Hartree): -403.132089
Enthalpy at 298.15 K (Hartree): -403.131145
Free energy at 298.15 K (Hartree): -403.181957
Heat capacity at 298.15 K (cal/mol K): 37.421
Atomization energy at 0 K (kcal/mol): -1922.904066605
Atomization energy at 298.15 K (kcal/mol): -1933.712281621
Atomization enthalpy at 298.15 K (kcal/mol): -1944.974185644
Atomization free energy at 298.15 K (kcal/mol): -1790.980967008