Molecule SMILES: Cc1[nH]c(c(n1)O)CO
Rotational constants A, B, C (GHz): 2.37505, 1.31379, 0.88668
Dipole moment mu (Debye): 1.9425
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.1949
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1290.4277
Zero-point vibrational energy (Hartree): 0.135986
Internal energy at 0 K (Hartree): -455.190252
Internal energy at 298.15 K (Hartree): -455.180845
Enthalpy at 298.15 K (Hartree): -455.1799
Free energy at 298.15 K (Hartree): -455.226164
Heat capacity at 298.15 K (cal/mol K): 33.364
Atomization energy at 0 K (kcal/mol): -1667.497235952
Atomization energy at 298.15 K (kcal/mol): -1676.702792982
Atomization enthalpy at 298.15 K (kcal/mol): -1686.185081481
Atomization free energy at 298.15 K (kcal/mol): -1553.276165245