Molecule SMILES: C#CCNCC(=O)C=O
Rotational constants A, B, C (GHz): 5.05918, 0.68101, 0.63703
Dipole moment mu (Debye): 0.3151
Isotropic polarizability alpha (Bohr^3): 72.45
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.104
HOMO-LUMO gap (Hartree): 0.1301
Electronic spatial extent r2 (Bohr^2): 1680.7624
Zero-point vibrational energy (Hartree): 0.120277
Internal energy at 0 K (Hartree): -437.846163
Internal energy at 298.15 K (Hartree): -437.836209
Enthalpy at 298.15 K (Hartree): -437.835264
Free energy at 298.15 K (Hartree): -437.882754
Heat capacity at 298.15 K (cal/mol K): 33.871
Atomization energy at 0 K (kcal/mol): -1600.525082909
Atomization energy at 298.15 K (kcal/mol): -1608.499467281
Atomization enthalpy at 298.15 K (kcal/mol): -1617.388759775
Atomization free energy at 298.15 K (kcal/mol): -1493.723678618