Molecule SMILES: C#CCCNC(=O)C=O
Rotational constants A, B, C (GHz): 4.97985, 0.66883, 0.61929
Dipole moment mu (Debye): 1.8384
Isotropic polarizability alpha (Bohr^3): 73.77
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0814
HOMO-LUMO gap (Hartree): 0.1749
Electronic spatial extent r2 (Bohr^2): 1718.3284
Zero-point vibrational energy (Hartree): 0.121782
Internal energy at 0 K (Hartree): -437.887519
Internal energy at 298.15 K (Hartree): -437.877784
Enthalpy at 298.15 K (Hartree): -437.87684
Free energy at 298.15 K (Hartree): -437.923779
Heat capacity at 298.15 K (cal/mol K): 33.5
Atomization energy at 0 K (kcal/mol): -1626.476345113
Atomization energy at 298.15 K (kcal/mol): -1634.588153956
Atomization enthalpy at 298.15 K (kcal/mol): -1643.478073959
Atomization free energy at 298.15 K (kcal/mol): -1519.467235343