Molecule SMILES: COCC#CC(=N)OC
Rotational constants A, B, C (GHz): 5.10244, 0.54178, 0.49436
Dipole moment mu (Debye): 0.9183
Isotropic polarizability alpha (Bohr^3): 83.77
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 2214.9958
Zero-point vibrational energy (Hartree): 0.144646
Internal energy at 0 K (Hartree): -439.034304
Internal energy at 298.15 K (Hartree): -439.023762
Enthalpy at 298.15 K (Hartree): -439.022817
Free energy at 298.15 K (Hartree): -439.071796
Heat capacity at 298.15 K (cal/mol K): 35.267
Atomization energy at 0 K (kcal/mol): -1718.2426337641
Atomization energy at 298.15 K (kcal/mol): -1727.625148332
Atomization enthalpy at 298.15 K (kcal/mol): -1737.700432836
Atomization free energy at 298.15 K (kcal/mol): -1598.63565331