Molecule SMILES: C1C=CNC(=O)CC1=O
Rotational constants A, B, C (GHz): 2.28559, 1.69677, 1.06669
Dipole moment mu (Debye): 4.3916
Isotropic polarizability alpha (Bohr^3): 72.77
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 1084.9671
Zero-point vibrational energy (Hartree): 0.125338
Internal energy at 0 K (Hartree): -437.94822
Internal energy at 298.15 K (Hartree): -437.940445
Enthalpy at 298.15 K (Hartree): -437.939501
Free energy at 298.15 K (Hartree): -437.980988
Heat capacity at 298.15 K (cal/mol K): 29.469
Atomization energy at 0 K (kcal/mol): -1664.566768922
Atomization energy at 298.15 K (kcal/mol): -1673.9084954051
Atomization enthalpy at 298.15 K (kcal/mol): -1682.798415408
Atomization free energy at 298.15 K (kcal/mol): -1555.3663977241