Molecule SMILES: C(c1c(oc(=O)[nH]1)N)O
Rotational constants A, B, C (GHz): 3.31763, 1.19916, 0.90675
Dipole moment mu (Debye): 4.4033
Isotropic polarizability alpha (Bohr^3): 64.96
HOMO energy (Hartree): -0.1885
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1205.6691
Zero-point vibrational energy (Hartree): 0.113045
Internal energy at 0 K (Hartree): -491.125924
Internal energy at 298.15 K (Hartree): -491.117181
Enthalpy at 298.15 K (Hartree): -491.116237
Free energy at 298.15 K (Hartree): -491.15956
Heat capacity at 298.15 K (cal/mol K): 31.608
Atomization energy at 0 K (kcal/mol): -1490.797604151
Atomization energy at 298.15 K (kcal/mol): -1498.64209416
Atomization enthalpy at 298.15 K (kcal/mol): -1506.939018158
Atomization free energy at 298.15 K (kcal/mol): -1388.26326106