Molecule SMILES: C1CNC(=CC1=O)C=O
Rotational constants A, B, C (GHz): 3.47393, 1.14819, 0.88234
Dipole moment mu (Debye): 2.4876
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.09
HOMO-LUMO gap (Hartree): 0.1428
Electronic spatial extent r2 (Bohr^2): 1239.5621
Zero-point vibrational energy (Hartree): 0.125451
Internal energy at 0 K (Hartree): -437.93851
Internal energy at 298.15 K (Hartree): -437.930644
Enthalpy at 298.15 K (Hartree): -437.9297
Free energy at 298.15 K (Hartree): -437.97114
Heat capacity at 298.15 K (cal/mol K): 29.415
Atomization energy at 0 K (kcal/mol): -1658.4736565321
Atomization energy at 298.15 K (kcal/mol): -1667.758279696
Atomization enthalpy at 298.15 K (kcal/mol): -1676.648199699
Atomization free energy at 298.15 K (kcal/mol): -1549.1866890921