Molecule SMILES: C1C=CN(C1=O)CC=O
Rotational constants A, B, C (GHz): 3.24883, 1.10128, 0.87338
Dipole moment mu (Debye): 3.1584
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.1835
Electronic spatial extent r2 (Bohr^2): 1277.0987
Zero-point vibrational energy (Hartree): 0.123172
Internal energy at 0 K (Hartree): -437.934709
Internal energy at 298.15 K (Hartree): -437.926297
Enthalpy at 298.15 K (Hartree): -437.925353
Free energy at 298.15 K (Hartree): -437.968994
Heat capacity at 298.15 K (cal/mol K): 29.949
Atomization energy at 0 K (kcal/mol): -1656.088494823
Atomization energy at 298.15 K (kcal/mol): -1665.030498073
Atomization enthalpy at 298.15 K (kcal/mol): -1673.920418076
Atomization free energy at 298.15 K (kcal/mol): -1547.840054778