Molecule SMILES: C1CN1C(=O)CC=O
Rotational constants A, B, C (GHz): 3.97706, 1.28029, 1.08326
Dipole moment mu (Debye): 2.7704
Isotropic polarizability alpha (Bohr^3): 63.85
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1075.0923
Zero-point vibrational energy (Hartree): 0.116907
Internal energy at 0 K (Hartree): -399.802417
Internal energy at 298.15 K (Hartree): -399.794204
Enthalpy at 298.15 K (Hartree): -399.79326
Free energy at 298.15 K (Hartree): -399.836742
Heat capacity at 298.15 K (cal/mol K): 27.865
Atomization energy at 0 K (kcal/mol): -1476.9221251431
Atomization energy at 298.15 K (kcal/mol): -1485.099822431
Atomization enthalpy at 298.15 K (kcal/mol): -1493.397373938
Atomization free energy at 298.15 K (kcal/mol): -1377.825903863