Molecule SMILES: OC1C2NC3C2NC13
Rotational constants A, B, C (GHz): 3.69664, 2.50196, 2.01037
Dipole moment mu (Debye): 2.2977
Isotropic polarizability alpha (Bohr^3): 62.66
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 707.195
Zero-point vibrational energy (Hartree): 0.134799
Internal energy at 0 K (Hartree): -379.849473
Internal energy at 298.15 K (Hartree): -379.843962
Enthalpy at 298.15 K (Hartree): -379.843017
Free energy at 298.15 K (Hartree): -379.878763
Heat capacity at 298.15 K (cal/mol K): 23.651
Atomization energy at 0 K (kcal/mol): -1494.179250152
Atomization energy at 298.15 K (kcal/mol): -1504.941029502
Atomization enthalpy at 298.15 K (kcal/mol): -1513.830949505
Atomization free energy at 298.15 K (kcal/mol): -1385.185956924