Molecule SMILES: NC1=CC(=O)OCC1O
Rotational constants A, B, C (GHz): 3.03323, 1.35485, 0.96428
Dipole moment mu (Debye): 6.4458
Isotropic polarizability alpha (Bohr^3): 70.52
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 1149.7929
Zero-point vibrational energy (Hartree): 0.125411
Internal energy at 0 K (Hartree): -475.068337
Internal energy at 298.15 K (Hartree): -475.060156
Enthalpy at 298.15 K (Hartree): -475.059211
Free energy at 298.15 K (Hartree): -475.100918
Heat capacity at 298.15 K (cal/mol K): 31.309
Atomization energy at 0 K (kcal/mol): -1603.265414712
Atomization energy at 298.15 K (kcal/mol): -1612.351745032
Atomization enthalpy at 298.15 K (kcal/mol): -1621.241037526
Atomization free energy at 298.15 K (kcal/mol): -1493.691675659