Molecule SMILES: COC1C2NC1C21NC1
Rotational constants A, B, C (GHz): 4.58204, 1.11573, 1.01647
Dipole moment mu (Debye): 2.2061
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 1210.406
Zero-point vibrational energy (Hartree): 0.159916
Internal energy at 0 K (Hartree): -419.07672
Internal energy at 298.15 K (Hartree): -419.068555
Enthalpy at 298.15 K (Hartree): -419.067611
Free energy at 298.15 K (Hartree): -419.109763
Heat capacity at 298.15 K (cal/mol K): 31.36
Atomization energy at 0 K (kcal/mol): -1732.5881170131
Atomization energy at 298.15 K (kcal/mol): -1744.350773218
Atomization enthalpy at 298.15 K (kcal/mol): -1755.019681236
Atomization free energy at 298.15 K (kcal/mol): -1603.451784885