Molecule SMILES: C1CNC(=C1C=O)CO
Rotational constants A, B, C (GHz): 2.38098, 1.24973, 0.84249
Dipole moment mu (Debye): 4.7348
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2027
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.1737
Electronic spatial extent r2 (Bohr^2): 1325.4453
Zero-point vibrational energy (Hartree): 0.148188
Internal energy at 0 K (Hartree): -439.107634
Internal energy at 298.15 K (Hartree): -439.098593
Enthalpy at 298.15 K (Hartree): -439.097649
Free energy at 298.15 K (Hartree): -439.141931
Heat capacity at 298.15 K (cal/mol K): 32.533
Atomization energy at 0 K (kcal/mol): -1764.2578687341
Atomization energy at 298.15 K (kcal/mol): -1774.5822743111
Atomization enthalpy at 298.15 K (kcal/mol): -1784.658186324
Atomization free energy at 298.15 K (kcal/mol): -1642.6459970251