Molecule SMILES: CNC1=CC(=O)C(O)C1
Rotational constants A, B, C (GHz): 3.50265, 1.05188, 0.83516
Dipole moment mu (Debye): 6.2675
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 1357.4694
Zero-point vibrational energy (Hartree): 0.147885
Internal energy at 0 K (Hartree): -439.128285
Internal energy at 298.15 K (Hartree): -439.119189
Enthalpy at 298.15 K (Hartree): -439.118245
Free energy at 298.15 K (Hartree): -439.162406
Heat capacity at 298.15 K (cal/mol K): 33.236
Atomization energy at 0 K (kcal/mol): -1777.216557093
Atomization energy at 298.15 K (kcal/mol): -1787.506449675
Atomization enthalpy at 298.15 K (kcal/mol): -1797.582361688
Atomization free energy at 298.15 K (kcal/mol): -1655.4942438