Molecule SMILES: C1CNC=C1C(=O)CO
Rotational constants A, B, C (GHz): 4.21173, 0.93329, 0.77693
Dipole moment mu (Debye): 6.154
Isotropic polarizability alpha (Bohr^3): 80.15
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.1746
Electronic spatial extent r2 (Bohr^2): 1423.2393
Zero-point vibrational energy (Hartree): 0.148474
Internal energy at 0 K (Hartree): -439.113805
Internal energy at 298.15 K (Hartree): -439.105106
Enthalpy at 298.15 K (Hartree): -439.104161
Free energy at 298.15 K (Hartree): -439.147693
Heat capacity at 298.15 K (cal/mol K): 31.865
Atomization energy at 0 K (kcal/mol): -1768.1302267731
Atomization energy at 298.15 K (kcal/mol): -1778.669240428
Atomization enthalpy at 298.15 K (kcal/mol): -1788.744524932
Atomization free energy at 298.15 K (kcal/mol): -1646.2617038831