Molecule SMILES: c1nc2c(o1)OCCN2
Rotational constants A, B, C (GHz): 3.53789, 1.69297, 1.18622
Dipole moment mu (Debye): 2.6819
Isotropic polarizability alpha (Bohr^3): 66.33
HOMO energy (Hartree): -0.193
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 972.4975
Zero-point vibrational energy (Hartree): 0.116577
Internal energy at 0 K (Hartree): -453.960093
Internal energy at 298.15 K (Hartree): -453.953594
Enthalpy at 298.15 K (Hartree): -453.95265
Free energy at 298.15 K (Hartree): -453.990986
Heat capacity at 298.15 K (cal/mol K): 25.681
Atomization energy at 0 K (kcal/mol): -1523.413011935
Atomization energy at 298.15 K (kcal/mol): -1532.6662596491
Atomization enthalpy at 298.15 K (kcal/mol): -1540.9631836471
Atomization free energy at 298.15 K (kcal/mol): -1419.4134353291