Molecule SMILES: Cn1cnc2c1OCO2
Rotational constants A, B, C (GHz): 3.31249, 1.67325, 1.13185
Dipole moment mu (Debye): 3.9986
Isotropic polarizability alpha (Bohr^3): 67.45
HOMO energy (Hartree): -0.1792
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 1016.445
Zero-point vibrational energy (Hartree): 0.114311
Internal energy at 0 K (Hartree): -453.933505
Internal energy at 298.15 K (Hartree): -453.925923
Enthalpy at 298.15 K (Hartree): -453.924979
Free energy at 298.15 K (Hartree): -453.965934
Heat capacity at 298.15 K (cal/mol K): 27.372
Atomization energy at 0 K (kcal/mol): -1506.728802643
Atomization energy at 298.15 K (kcal/mol): -1515.30245811
Atomization enthalpy at 298.15 K (kcal/mol): -1523.599382108
Atomization free energy at 298.15 K (kcal/mol): -1403.693079861