Molecule SMILES: C1CNC=C1C(=O)C=O
Rotational constants A, B, C (GHz): 3.02794, 1.24523, 0.89397
Dipole moment mu (Debye): 4.9051
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.2088
LUMO energy (Hartree): -0.0747
HOMO-LUMO gap (Hartree): 0.1341
Electronic spatial extent r2 (Bohr^2): 1231.2837
Zero-point vibrational energy (Hartree): 0.124505
Internal energy at 0 K (Hartree): -437.918455
Internal energy at 298.15 K (Hartree): -437.909996
Enthalpy at 298.15 K (Hartree): -437.909051
Free energy at 298.15 K (Hartree): -437.952223
Heat capacity at 298.15 K (cal/mol K): 30.039
Atomization energy at 0 K (kcal/mol): -1645.8889635371
Atomization energy at 298.15 K (kcal/mol): -1654.801473864
Atomization enthalpy at 298.15 K (kcal/mol): -1663.690766358
Atomization free energy at 298.15 K (kcal/mol): -1537.3161013391