Molecule SMILES: CCn1c(ccn1)OC
Rotational constants A, B, C (GHz): 2.23776, 1.52437, 0.97766
Dipole moment mu (Debye): 2.9281
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): 0.0398
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1245.754
Zero-point vibrational energy (Hartree): 0.159913
Internal energy at 0 K (Hartree): -419.223132
Internal energy at 298.15 K (Hartree): -419.213924
Enthalpy at 298.15 K (Hartree): -419.21298
Free energy at 298.15 K (Hartree): -419.258305
Heat capacity at 298.15 K (cal/mol K): 32.811
Atomization energy at 0 K (kcal/mol): -1824.462964721
Atomization energy at 298.15 K (kcal/mol): -1835.5711290391
Atomization enthalpy at 298.15 K (kcal/mol): -1846.240037057
Atomization free energy at 298.15 K (kcal/mol): -1696.663226763