Molecule SMILES: C#CCOC(=O)N
Rotational constants A, B, C (GHz): 8.77188, 1.34906, 1.17834
Dipole moment mu (Debye): 2.2526
Isotropic polarizability alpha (Bohr^3): 53.03
HOMO energy (Hartree): -0.2699
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 927.336
Zero-point vibrational energy (Hartree): 0.08835
Internal energy at 0 K (Hartree): -360.517106
Internal energy at 298.15 K (Hartree): -360.509433
Enthalpy at 298.15 K (Hartree): -360.508489
Free energy at 298.15 K (Hartree): -360.549837
Heat capacity at 298.15 K (cal/mol K): 26.319
Atomization energy at 0 K (kcal/mol): -1202.077575706
Atomization energy at 298.15 K (kcal/mol): -1207.927842113
Atomization enthalpy at 298.15 K (kcal/mol): -1214.447033114
Atomization free energy at 298.15 K (kcal/mol): -1124.479185257