Molecule SMILES: COc1c(oc(=O)[nH]1)O
Rotational constants A, B, C (GHz): 2.81912, 1.32868, 0.95206
Dipole moment mu (Debye): 3.8592
Isotropic polarizability alpha (Bohr^3): 60.88
HOMO energy (Hartree): -0.2033
LUMO energy (Hartree): 0.0387
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1167.37
Zero-point vibrational energy (Hartree): 0.099142
Internal energy at 0 K (Hartree): -510.988053
Internal energy at 298.15 K (Hartree): -510.97913
Enthalpy at 298.15 K (Hartree): -510.978186
Free energy at 298.15 K (Hartree): -511.023044
Heat capacity at 298.15 K (cal/mol K): 30.829
Atomization energy at 0 K (kcal/mol): -1416.5532493071
Atomization energy at 298.15 K (kcal/mol): -1423.396234952
Atomization enthalpy at 298.15 K (kcal/mol): -1431.100162945
Atomization free energy at 298.15 K (kcal/mol): -1321.6067450441