Molecule SMILES: c1c2c(c(o1)N)ocn2
Rotational constants A, B, C (GHz): 3.59826, 1.6578, 1.13668
Dipole moment mu (Debye): 2.6213
Isotropic polarizability alpha (Bohr^3): 67.23
HOMO energy (Hartree): -0.187
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.1708
Electronic spatial extent r2 (Bohr^2): 969.6111
Zero-point vibrational energy (Hartree): 0.091822
Internal energy at 0 K (Hartree): -452.757165
Internal energy at 298.15 K (Hartree): -452.750338
Enthalpy at 298.15 K (Hartree): -452.749394
Free energy at 298.15 K (Hartree): -452.788633
Heat capacity at 298.15 K (cal/mol K): 25.841
Atomization energy at 0 K (kcal/mol): -1396.416485497
Atomization energy at 298.15 K (kcal/mol): -1403.686804771
Atomization enthalpy at 298.15 K (kcal/mol): -1410.797736759
Atomization free energy at 298.15 K (kcal/mol): -1306.148688338