Molecule SMILES: CC#CCN(C=O)C=O
Rotational constants A, B, C (GHz): 2.86614, 0.7957, 0.73876
Dipole moment mu (Debye): 5.9435
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1592.0949
Zero-point vibrational energy (Hartree): 0.120938
Internal energy at 0 K (Hartree): -437.894031
Internal energy at 298.15 K (Hartree): -437.88376
Enthalpy at 298.15 K (Hartree): -437.882816
Free energy at 298.15 K (Hartree): -437.932649
Heat capacity at 298.15 K (cal/mol K): 33.338
Atomization energy at 0 K (kcal/mol): -1630.562683721
Atomization energy at 298.15 K (kcal/mol): -1638.3381477401
Atomization enthalpy at 298.15 K (kcal/mol): -1647.228067743
Atomization free energy at 298.15 K (kcal/mol): -1525.0332401731