Molecule SMILES: CC(=O)N(CC#C)C=O
Rotational constants A, B, C (GHz): 1.97359, 1.44849, 0.95341
Dipole moment mu (Debye): 2.0974
Isotropic polarizability alpha (Bohr^3): 72.85
HOMO energy (Hartree): -0.2706
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 1235.8426
Zero-point vibrational energy (Hartree): 0.121464
Internal energy at 0 K (Hartree): -437.902066
Internal energy at 298.15 K (Hartree): -437.892496
Enthalpy at 298.15 K (Hartree): -437.891551
Free energy at 298.15 K (Hartree): -437.937401
Heat capacity at 298.15 K (cal/mol K): 33.599
Atomization energy at 0 K (kcal/mol): -1635.604718536
Atomization energy at 298.15 K (kcal/mol): -1643.8200663641
Atomization enthalpy at 298.15 K (kcal/mol): -1652.709358858
Atomization free energy at 298.15 K (kcal/mol): -1528.0151629411