Molecule SMILES: CN(CC#CC=O)C=O
Rotational constants A, B, C (GHz): 4.69122, 0.57652, 0.5703
Dipole moment mu (Debye): 1.8472
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): -0.0736
HOMO-LUMO gap (Hartree): 0.1897
Electronic spatial extent r2 (Bohr^2): 1895.2453
Zero-point vibrational energy (Hartree): 0.121553
Internal energy at 0 K (Hartree): -437.878435
Internal energy at 298.15 K (Hartree): -437.868382
Enthalpy at 298.15 K (Hartree): -437.867438
Free energy at 298.15 K (Hartree): -437.915582
Heat capacity at 298.15 K (cal/mol K): 32.922
Atomization energy at 0 K (kcal/mol): -1620.7760533571
Atomization energy at 298.15 K (kcal/mol): -1628.6883143381
Atomization enthalpy at 298.15 K (kcal/mol): -1637.578234341
Atomization free energy at 298.15 K (kcal/mol): -1514.32354407