Molecule SMILES: C(#N)c1c(oc(=O)o1)O
Rotational constants A, B, C (GHz): 3.00671, 1.3911, 0.95107
Dipole moment mu (Debye): 4.5284
Isotropic polarizability alpha (Bohr^3): 57.95
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0458
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1079.7361
Zero-point vibrational energy (Hartree): 0.053646
Internal energy at 0 K (Hartree): -508.611044
Internal energy at 298.15 K (Hartree): -508.603779
Enthalpy at 298.15 K (Hartree): -508.602834
Free energy at 298.15 K (Hartree): -508.64317
Heat capacity at 298.15 K (cal/mol K): 25.71
Atomization energy at 0 K (kcal/mol): -1180.6619485541
Atomization energy at 298.15 K (kcal/mol): -1184.991133145
Atomization enthalpy at 298.15 K (kcal/mol): -1190.322449609
Atomization free energy at 298.15 K (kcal/mol): -1110.65955455