Molecule SMILES: C#CCN(C=O)C=O
Rotational constants A, B, C (GHz): 3.43755, 1.36817, 1.13707
Dipole moment mu (Debye): 5.412
Isotropic polarizability alpha (Bohr^3): 62.01
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.0433
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1024.1973
Zero-point vibrational energy (Hartree): 0.092578
Internal energy at 0 K (Hartree): -398.592311
Internal energy at 298.15 K (Hartree): -398.583899
Enthalpy at 298.15 K (Hartree): -398.582955
Free energy at 298.15 K (Hartree): -398.626587
Heat capacity at 298.15 K (cal/mol K): 28.255
Atomization energy at 0 K (kcal/mol): -1345.421339103
Atomization energy at 298.15 K (kcal/mol): -1351.697056612
Atomization enthalpy at 298.15 K (kcal/mol): -1358.808616109
Atomization free energy at 298.15 K (kcal/mol): -1259.665331654