Molecule SMILES: NC1=CC(=O)C(O)CC1
Rotational constants A, B, C (GHz): 3.00258, 1.29569, 0.93607
Dipole moment mu (Debye): 6.3671
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.1975
Electronic spatial extent r2 (Bohr^2): 1215.0443
Zero-point vibrational energy (Hartree): 0.149141
Internal energy at 0 K (Hartree): -439.13773
Internal energy at 298.15 K (Hartree): -439.129414
Enthalpy at 298.15 K (Hartree): -439.12847
Free energy at 298.15 K (Hartree): -439.170324
Heat capacity at 298.15 K (cal/mol K): 32.644
Atomization energy at 0 K (kcal/mol): -1783.143379598
Atomization energy at 298.15 K (kcal/mol): -1793.9227292
Atomization enthalpy at 298.15 K (kcal/mol): -1803.998641213
Atomization free energy at 298.15 K (kcal/mol): -1660.462860062