Molecule SMILES: COc1c(cccn1)O
Rotational constants A, B, C (GHz): 2.62421, 1.64145, 1.01626
Dipole moment mu (Debye): 0.8278
Isotropic polarizability alpha (Bohr^3): 75.88
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 1121.3492
Zero-point vibrational energy (Hartree): 0.125942
Internal energy at 0 K (Hartree): -437.948787
Internal energy at 298.15 K (Hartree): -437.940923
Enthalpy at 298.15 K (Hartree): -437.939979
Free energy at 298.15 K (Hartree): -437.98124
Heat capacity at 298.15 K (cal/mol K): 29.6
Atomization energy at 0 K (kcal/mol): -1664.922566525
Atomization energy at 298.15 K (kcal/mol): -1674.2084447071
Atomization enthalpy at 298.15 K (kcal/mol): -1683.09836471
Atomization free energy at 298.15 K (kcal/mol): -1555.524529992