Molecule SMILES: Cn1c(c(nn1)O)OC
Rotational constants A, B, C (GHz): 2.24687, 1.79686, 1.01557
Dipole moment mu (Debye): 3.3913
Isotropic polarizability alpha (Bohr^3): 68.64
HOMO energy (Hartree): -0.2053
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1124.7974
Zero-point vibrational energy (Hartree): 0.123565
Internal energy at 0 K (Hartree): -471.185999
Internal energy at 298.15 K (Hartree): -471.176751
Enthalpy at 298.15 K (Hartree): -471.175807
Free energy at 298.15 K (Hartree): -471.22127
Heat capacity at 298.15 K (cal/mol K): 31.76
Atomization energy at 0 K (kcal/mol): -1516.224268831
Atomization energy at 298.15 K (kcal/mol): -1524.640419539
Atomization enthalpy at 298.15 K (kcal/mol): -1533.530339542
Atomization free energy at 298.15 K (kcal/mol): -1407.9783388221