Molecule SMILES: COCC12NC3C1NC23
Rotational constants A, B, C (GHz): 3.84539, 1.09637, 0.99156
Dipole moment mu (Debye): 0.5392
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.2909
Electronic spatial extent r2 (Bohr^2): 1258.7222
Zero-point vibrational energy (Hartree): 0.159595
Internal energy at 0 K (Hartree): -419.071659
Internal energy at 298.15 K (Hartree): -419.063473
Enthalpy at 298.15 K (Hartree): -419.062529
Free energy at 298.15 K (Hartree): -419.105088
Heat capacity at 298.15 K (cal/mol K): 30.666
Atomization energy at 0 K (kcal/mol): -1729.4122939641
Atomization energy at 298.15 K (kcal/mol): -1741.16177248
Atomization enthalpy at 298.15 K (kcal/mol): -1751.830680498
Atomization free energy at 298.15 K (kcal/mol): -1600.5181803101