Molecule SMILES: C#CCN(CCO)C=O
Rotational constants A, B, C (GHz): 1.96423, 1.19527, 0.82983
Dipole moment mu (Debye): 3.1201
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 1386.1002
Zero-point vibrational energy (Hartree): 0.145251
Internal energy at 0 K (Hartree): -439.061743
Internal energy at 298.15 K (Hartree): -439.051636
Enthalpy at 298.15 K (Hartree): -439.050692
Free energy at 298.15 K (Hartree): -439.098165
Heat capacity at 298.15 K (cal/mol K): 35.393
Atomization energy at 0 K (kcal/mol): -1735.460853215
Atomization energy at 298.15 K (kcal/mol): -1745.116334198
Atomization enthalpy at 298.15 K (kcal/mol): -1755.192246211
Atomization free energy at 298.15 K (kcal/mol): -1615.182438131