Molecule SMILES: CCn1c(cnc1O)C
Rotational constants A, B, C (GHz): 1.93844, 1.87942, 1.03697
Dipole moment mu (Debye): 2.5986
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.1918
LUMO energy (Hartree): 0.0517
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1178.3837
Zero-point vibrational energy (Hartree): 0.159814
Internal energy at 0 K (Hartree): -419.262345
Internal energy at 298.15 K (Hartree): -419.253098
Enthalpy at 298.15 K (Hartree): -419.252154
Free energy at 298.15 K (Hartree): -419.296563
Heat capacity at 298.15 K (cal/mol K): 33.95
Atomization energy at 0 K (kcal/mol): -1849.069475138
Atomization energy at 298.15 K (kcal/mol): -1860.1531666051
Atomization enthalpy at 298.15 K (kcal/mol): -1870.822074623
Atomization free energy at 298.15 K (kcal/mol): -1720.670466085