Molecule SMILES: COc1c[nH]c(=O)o1
Rotational constants A, B, C (GHz): 5.03023, 1.51941, 1.20822
Dipole moment mu (Debye): 3.893
Isotropic polarizability alpha (Bohr^3): 56.73
HOMO energy (Hartree): -0.2058
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 937.4125
Zero-point vibrational energy (Hartree): 0.095282
Internal energy at 0 K (Hartree): -435.775534
Internal energy at 298.15 K (Hartree): -435.768069
Enthalpy at 298.15 K (Hartree): -435.767125
Free energy at 298.15 K (Hartree): -435.807833
Heat capacity at 298.15 K (cal/mol K): 26.165
Atomization energy at 0 K (kcal/mol): -1323.719567847
Atomization energy at 298.15 K (kcal/mol): -1330.58890887
Atomization enthalpy at 298.15 K (kcal/mol): -1337.700468367
Atomization free energy at 298.15 K (kcal/mol): -1236.466951433