Molecule SMILES: Cc1[nH]c(c(n1)CO)O
Rotational constants A, B, C (GHz): 3.43994, 1.16548, 0.89514
Dipole moment mu (Debye): 2.1423
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.1879
LUMO energy (Hartree): 0.044
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1273.7908
Zero-point vibrational energy (Hartree): 0.136653
Internal energy at 0 K (Hartree): -455.187344
Internal energy at 298.15 K (Hartree): -455.178479
Enthalpy at 298.15 K (Hartree): -455.177535
Free energy at 298.15 K (Hartree): -455.220984
Heat capacity at 298.15 K (cal/mol K): 32.669
Atomization energy at 0 K (kcal/mol): -1665.6724397801
Atomization energy at 298.15 K (kcal/mol): -1675.218106688
Atomization enthalpy at 298.15 K (kcal/mol): -1684.701022696
Atomization free energy at 298.15 K (kcal/mol): -1550.025668625