Molecule SMILES: COc1c(c[nH]n1)O
Rotational constants A, B, C (GHz): 3.37228, 1.99047, 1.26163
Dipole moment mu (Debye): 0.8943
Isotropic polarizability alpha (Bohr^3): 59.92
HOMO energy (Hartree): -0.1986
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 906.5709
Zero-point vibrational energy (Hartree): 0.107741
Internal energy at 0 K (Hartree): -415.860179
Internal energy at 298.15 K (Hartree): -415.852341
Enthalpy at 298.15 K (Hartree): -415.851397
Free energy at 298.15 K (Hartree): -415.892407
Heat capacity at 298.15 K (cal/mol K): 27.831
Atomization energy at 0 K (kcal/mol): -1364.564128657
Atomization energy at 298.15 K (kcal/mol): -1372.0879615671
Atomization enthalpy at 298.15 K (kcal/mol): -1379.7925170691
Atomization free energy at 298.15 K (kcal/mol): -1270.529394971