Molecule SMILES: Cc1c[nH]c(c1O)CO
Rotational constants A, B, C (GHz): 3.10467, 1.16148, 0.8871
Dipole moment mu (Debye): 2.1514
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.1875
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1304.6986
Zero-point vibrational energy (Hartree): 0.146938
Internal energy at 0 K (Hartree): -439.116724
Internal energy at 298.15 K (Hartree): -439.106912
Enthalpy at 298.15 K (Hartree): -439.105968
Free energy at 298.15 K (Hartree): -439.151744
Heat capacity at 298.15 K (cal/mol K): 35.155
Atomization energy at 0 K (kcal/mol): -1769.961925544
Atomization energy at 298.15 K (kcal/mol): -1779.8025216821
Atomization enthalpy at 298.15 K (kcal/mol): -1789.878433695
Atomization free energy at 298.15 K (kcal/mol): -1648.803742842