Molecule SMILES: CCOC(=N)CC#C
Rotational constants A, B, C (GHz): 7.69879, 0.89432, 0.81332
Dipole moment mu (Debye): 1.0984
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.295
Electronic spatial extent r2 (Bohr^2): 1387.7217
Zero-point vibrational energy (Hartree): 0.139738
Internal energy at 0 K (Hartree): -363.84278
Internal energy at 298.15 K (Hartree): -363.833555
Enthalpy at 298.15 K (Hartree): -363.832611
Free energy at 298.15 K (Hartree): -363.877327
Heat capacity at 298.15 K (cal/mol K): 32.363
Atomization energy at 0 K (kcal/mol): -1638.583503759
Atomization energy at 298.15 K (kcal/mol): -1647.903894936
Atomization enthalpy at 298.15 K (kcal/mol): -1657.387438453
Atomization free energy at 298.15 K (kcal/mol): -1526.511651377