Molecule SMILES: N=COCC(C=O)C#C
Rotational constants A, B, C (GHz): 3.2973, 0.80512, 0.6676
Dipole moment mu (Debye): 3.8194
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1600.9494
Zero-point vibrational energy (Hartree): 0.120187
Internal energy at 0 K (Hartree): -437.843866
Internal energy at 298.15 K (Hartree): -437.833715
Enthalpy at 298.15 K (Hartree): -437.832771
Free energy at 298.15 K (Hartree): -437.88211
Heat capacity at 298.15 K (cal/mol K): 33.641
Atomization energy at 0 K (kcal/mol): -1599.083694736
Atomization energy at 298.15 K (kcal/mol): -1606.9344598351
Atomization enthalpy at 298.15 K (kcal/mol): -1615.824379838
Atomization free energy at 298.15 K (kcal/mol): -1493.319562822