Molecule SMILES: NC1=CC(=O)CC(O)C1
Rotational constants A, B, C (GHz): 1.79737, 1.7131, 0.90375
Dipole moment mu (Debye): 4.5332
Isotropic polarizability alpha (Bohr^3): 78.55
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 1243.8882
Zero-point vibrational energy (Hartree): 0.148374
Internal energy at 0 K (Hartree): -439.132202
Internal energy at 298.15 K (Hartree): -439.123498
Enthalpy at 298.15 K (Hartree): -439.122554
Free energy at 298.15 K (Hartree): -439.165263
Heat capacity at 298.15 K (cal/mol K): 33.563
Atomization energy at 0 K (kcal/mol): -1779.6745098461
Atomization energy at 298.15 K (kcal/mol): -1790.210385956
Atomization enthalpy at 298.15 K (kcal/mol): -1800.286297969
Atomization free energy at 298.15 K (kcal/mol): -1657.287037013