Molecule SMILES: c1c([nH]c(n1)O)CC=O
Rotational constants A, B, C (GHz): 3.48875, 1.14327, 0.87769
Dipole moment mu (Debye): 2.3359
Isotropic polarizability alpha (Bohr^3): 68.62
HOMO energy (Hartree): -0.2003
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.1618
Electronic spatial extent r2 (Bohr^2): 1238.8902
Zero-point vibrational energy (Hartree): 0.112995
Internal energy at 0 K (Hartree): -453.998829
Internal energy at 298.15 K (Hartree): -453.990759
Enthalpy at 298.15 K (Hartree): -453.989815
Free energy at 298.15 K (Hartree): -454.032126
Heat capacity at 298.15 K (cal/mol K): 29.435
Atomization energy at 0 K (kcal/mol): -1547.7202005591
Atomization energy at 298.15 K (kcal/mol): -1555.987631634
Atomization enthalpy at 298.15 K (kcal/mol): -1564.284555632
Atomization free energy at 298.15 K (kcal/mol): -1445.229155589