Molecule SMILES: O=CNCC(C=O)C#C
Rotational constants A, B, C (GHz): 2.39478, 1.06109, 0.78687
Dipole moment mu (Debye): 2.6234
Isotropic polarizability alpha (Bohr^3): 73.24
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0476
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1396.376
Zero-point vibrational energy (Hartree): 0.1215
Internal energy at 0 K (Hartree): -437.882789
Internal energy at 298.15 K (Hartree): -437.873109
Enthalpy at 298.15 K (Hartree): -437.872165
Free energy at 298.15 K (Hartree): -437.91912
Heat capacity at 298.15 K (cal/mol K): 33.33
Atomization energy at 0 K (kcal/mol): -1623.508227543
Atomization energy at 298.15 K (kcal/mol): -1631.654549381
Atomization enthalpy at 298.15 K (kcal/mol): -1640.544469384
Atomization free energy at 298.15 K (kcal/mol): -1516.5436709121