Molecule SMILES: CC#CCNC(=O)OC
Rotational constants A, B, C (GHz): 4.09517, 0.61751, 0.58637
Dipole moment mu (Debye): 2.4771
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0403
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 1950.866
Zero-point vibrational energy (Hartree): 0.14524
Internal energy at 0 K (Hartree): -439.101316
Internal energy at 298.15 K (Hartree): -439.090346
Enthalpy at 298.15 K (Hartree): -439.089402
Free energy at 298.15 K (Hartree): -439.140538
Heat capacity at 298.15 K (cal/mol K): 35.837
Atomization energy at 0 K (kcal/mol): -1760.293266872
Atomization energy at 298.15 K (kcal/mol): -1769.407207588
Atomization enthalpy at 298.15 K (kcal/mol): -1779.483119601
Atomization free energy at 298.15 K (kcal/mol): -1641.771876988