Molecule SMILES: Cc1c(n[nH]c1O)CO
Rotational constants A, B, C (GHz): 2.91242, 1.26176, 0.93328
Dipole moment mu (Debye): 2.7249
Isotropic polarizability alpha (Bohr^3): 71.16
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1222.8621
Zero-point vibrational energy (Hartree): 0.136041
Internal energy at 0 K (Hartree): -455.162895
Internal energy at 298.15 K (Hartree): -455.153584
Enthalpy at 298.15 K (Hartree): -455.15264
Free energy at 298.15 K (Hartree): -455.197021
Heat capacity at 298.15 K (cal/mol K): 33.586
Atomization energy at 0 K (kcal/mol): -1650.330472239
Atomization energy at 298.15 K (kcal/mol): -1659.5962701331
Atomization enthalpy at 298.15 K (kcal/mol): -1669.0791861411
Atomization free energy at 298.15 K (kcal/mol): -1534.988670458