Molecule SMILES: CCn1c(c(cn1)O)C
Rotational constants A, B, C (GHz): 2.91628, 1.27119, 0.96628
Dipole moment mu (Debye): 1.1626
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.1994
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1252.7557
Zero-point vibrational energy (Hartree): 0.158944
Internal energy at 0 K (Hartree): -419.233702
Internal energy at 298.15 K (Hartree): -419.223995
Enthalpy at 298.15 K (Hartree): -419.223051
Free energy at 298.15 K (Hartree): -419.268797
Heat capacity at 298.15 K (cal/mol K): 34.527
Atomization energy at 0 K (kcal/mol): -1831.095734851
Atomization energy at 298.15 K (kcal/mol): -1841.890772178
Atomization enthalpy at 298.15 K (kcal/mol): -1852.559680196
Atomization free energy at 298.15 K (kcal/mol): -1703.247051191