Molecule SMILES: CCn1c(nc(n1)O)C
Rotational constants A, B, C (GHz): 2.51536, 1.36935, 0.94772
Dipole moment mu (Debye): 3.4408
Isotropic polarizability alpha (Bohr^3): 74.66
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1252.3031
Zero-point vibrational energy (Hartree): 0.148227
Internal energy at 0 K (Hartree): -435.313098
Internal energy at 298.15 K (Hartree): -435.303956
Enthalpy at 298.15 K (Hartree): -435.303012
Free energy at 298.15 K (Hartree): -435.347747
Heat capacity at 298.15 K (cal/mol K): 32.79
Atomization energy at 0 K (kcal/mol): -1732.313268071
Atomization energy at 298.15 K (kcal/mol): -1742.57366773
Atomization enthalpy at 298.15 K (kcal/mol): -1752.649579743
Atomization free energy at 298.15 K (kcal/mol): -1610.562089364