Molecule SMILES: Cc1cn2c(n1)ocn2
Rotational constants A, B, C (GHz): 5.44286, 1.33787, 1.08109
Dipole moment mu (Debye): 1.68
Isotropic polarizability alpha (Bohr^3): 69.91
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 1049.2917
Zero-point vibrational energy (Hartree): 0.103255
Internal energy at 0 K (Hartree): -432.887862
Internal energy at 298.15 K (Hartree): -432.88104
Enthalpy at 298.15 K (Hartree): -432.880095
Free energy at 298.15 K (Hartree): -432.919217
Heat capacity at 298.15 K (cal/mol K): 25.642
Atomization energy at 0 K (kcal/mol): -1466.159090775
Atomization energy at 298.15 K (kcal/mol): -1474.321100338
Atomization enthalpy at 298.15 K (kcal/mol): -1482.024400822
Atomization free energy at 298.15 K (kcal/mol): -1369.082820966