Molecule SMILES: c1c[nH]c(=O)nc1CO
Rotational constants A, B, C (GHz): 2.95654, 1.32014, 0.91785
Dipole moment mu (Debye): 6.5895
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0475
HOMO-LUMO gap (Hartree): 0.1861
Electronic spatial extent r2 (Bohr^2): 1193.4354
Zero-point vibrational energy (Hartree): 0.113695
Internal energy at 0 K (Hartree): -453.998805
Internal energy at 298.15 K (Hartree): -453.990787
Enthalpy at 298.15 K (Hartree): -453.989843
Free energy at 298.15 K (Hartree): -454.032137
Heat capacity at 298.15 K (cal/mol K): 29.12
Atomization energy at 0 K (kcal/mol): -1547.7051403431
Atomization energy at 298.15 K (kcal/mol): -1556.0052018861
Atomization enthalpy at 298.15 K (kcal/mol): -1564.302125884
Atomization free energy at 298.15 K (kcal/mol): -1445.236058188