Molecule SMILES: CN=C1CC(O)C(=O)O1
Rotational constants A, B, C (GHz): 3.53261, 1.14226, 0.88861
Dipole moment mu (Debye): 1.2703
Isotropic polarizability alpha (Bohr^3): 69.01
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1262.8977
Zero-point vibrational energy (Hartree): 0.123293
Internal energy at 0 K (Hartree): -475.069898
Internal energy at 298.15 K (Hartree): -475.061185
Enthalpy at 298.15 K (Hartree): -475.060241
Free energy at 298.15 K (Hartree): -475.103843
Heat capacity at 298.15 K (cal/mol K): 31.11
Atomization energy at 0 K (kcal/mol): -1604.2449562611
Atomization energy at 298.15 K (kcal/mol): -1612.997451793
Atomization enthalpy at 298.15 K (kcal/mol): -1621.8873717961
Atomization free energy at 298.15 K (kcal/mol): -1495.527139484