Molecule SMILES: CN(CCO)C(=O)C#C
Rotational constants A, B, C (GHz): 2.88075, 1.1133, 0.86331
Dipole moment mu (Debye): 5.1621
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1334.6664
Zero-point vibrational energy (Hartree): 0.145375
Internal energy at 0 K (Hartree): -439.06817
Internal energy at 298.15 K (Hartree): -439.058121
Enthalpy at 298.15 K (Hartree): -439.057177
Free energy at 298.15 K (Hartree): -439.103847
Heat capacity at 298.15 K (cal/mol K): 35.536
Atomization energy at 0 K (kcal/mol): -1739.4938535581
Atomization energy at 298.15 K (kcal/mol): -1749.185730063
Atomization enthalpy at 298.15 K (kcal/mol): -1759.2616420761
Atomization free energy at 298.15 K (kcal/mol): -1618.747944269