Molecule SMILES: CN1Cc2c(ocn2)C1
Rotational constants A, B, C (GHz): 4.69632, 1.25673, 1.01947
Dipole moment mu (Debye): 1.6979
Isotropic polarizability alpha (Bohr^3): 74.87
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1139.9854
Zero-point vibrational energy (Hartree): 0.138368
Internal energy at 0 K (Hartree): -418.015614
Internal energy at 298.15 K (Hartree): -418.008248
Enthalpy at 298.15 K (Hartree): -418.007303
Free energy at 298.15 K (Hartree): -418.047494
Heat capacity at 298.15 K (cal/mol K): 27.905
Atomization energy at 0 K (kcal/mol): -1694.5861719731
Atomization energy at 298.15 K (kcal/mol): -1705.073102381
Atomization enthalpy at 298.15 K (kcal/mol): -1714.55539088
Atomization free energy at 298.15 K (kcal/mol): -1578.09100865