Molecule SMILES: NC1=CC(=O)C2CC1O2
Rotational constants A, B, C (GHz): 2.66781, 1.7298, 1.23979
Dipole moment mu (Debye): 5.6737
Isotropic polarizability alpha (Bohr^3): 73.32
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.187
Electronic spatial extent r2 (Bohr^2): 997.0285
Zero-point vibrational energy (Hartree): 0.126293
Internal energy at 0 K (Hartree): -437.892365
Internal energy at 298.15 K (Hartree): -437.885148
Enthalpy at 298.15 K (Hartree): -437.884203
Free energy at 298.15 K (Hartree): -437.923745
Heat capacity at 298.15 K (cal/mol K): 28.871
Atomization energy at 0 K (kcal/mol): -1629.517253727
Atomization energy at 298.15 K (kcal/mol): -1639.209130232
Atomization enthalpy at 298.15 K (kcal/mol): -1648.098422726
Atomization free energy at 298.15 K (kcal/mol): -1519.445900037