Molecule SMILES: COC1C2NC2C2NC12
Rotational constants A, B, C (GHz): 2.91821, 1.55503, 1.22365
Dipole moment mu (Debye): 3.1482
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 1067.0382
Zero-point vibrational energy (Hartree): 0.160765
Internal energy at 0 K (Hartree): -419.130068
Internal energy at 298.15 K (Hartree): -419.122234
Enthalpy at 298.15 K (Hartree): -419.12129
Free energy at 298.15 K (Hartree): -419.162576
Heat capacity at 298.15 K (cal/mol K): 30.422
Atomization energy at 0 K (kcal/mol): -1766.064467145
Atomization energy at 298.15 K (kcal/mol): -1778.034828829
Atomization enthalpy at 298.15 K (kcal/mol): -1788.703736847
Atomization free energy at 298.15 K (kcal/mol): -1636.592417702