Molecule SMILES: C1C(=CNC1=O)CC=O
Rotational constants A, B, C (GHz): 3.99353, 0.88858, 0.77331
Dipole moment mu (Debye): 4.3018
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.1862
Electronic spatial extent r2 (Bohr^2): 1406.3969
Zero-point vibrational energy (Hartree): 0.123301
Internal energy at 0 K (Hartree): -437.941526
Internal energy at 298.15 K (Hartree): -437.932918
Enthalpy at 298.15 K (Hartree): -437.931974
Free energy at 298.15 K (Hartree): -437.976496
Heat capacity at 298.15 K (cal/mol K): 30.543
Atomization energy at 0 K (kcal/mol): -1660.3662236761
Atomization energy at 298.15 K (kcal/mol): -1669.185235162
Atomization enthalpy at 298.15 K (kcal/mol): -1678.0751551651
Atomization free energy at 298.15 K (kcal/mol): -1552.5476272961