Molecule SMILES: c1c(c[nH]c1CO)O
Rotational constants A, B, C (GHz): 6.27441, 1.19576, 1.04501
Dipole moment mu (Debye): 0.9857
Isotropic polarizability alpha (Bohr^3): 64.74
HOMO energy (Hartree): -0.187
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1073.6563
Zero-point vibrational energy (Hartree): 0.11955
Internal energy at 0 K (Hartree): -399.822284
Internal energy at 298.15 K (Hartree): -399.814391
Enthalpy at 298.15 K (Hartree): -399.813446
Free energy at 298.15 K (Hartree): -399.854719
Heat capacity at 298.15 K (cal/mol K): 29.056
Atomization energy at 0 K (kcal/mol): -1489.3888464461
Atomization energy at 298.15 K (kcal/mol): -1497.767346614
Atomization enthalpy at 298.15 K (kcal/mol): -1506.064270612
Atomization free energy at 298.15 K (kcal/mol): -1389.106633156