Molecule SMILES: Cn1c(nc(n1)O)OC
Rotational constants A, B, C (GHz): 2.47938, 1.49436, 0.9435
Dipole moment mu (Debye): 3.5337
Isotropic polarizability alpha (Bohr^3): 67.9
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): 0.0373
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1197.2172
Zero-point vibrational energy (Hartree): 0.124777
Internal energy at 0 K (Hartree): -471.229948
Internal energy at 298.15 K (Hartree): -471.220973
Enthalpy at 298.15 K (Hartree): -471.220028
Free energy at 298.15 K (Hartree): -471.264154
Heat capacity at 298.15 K (cal/mol K): 31.195
Atomization energy at 0 K (kcal/mol): -1543.802661872
Atomization energy at 298.15 K (kcal/mol): -1552.390122537
Atomization enthalpy at 298.15 K (kcal/mol): -1561.279415031
Atomization free energy at 298.15 K (kcal/mol): -1434.888434778