Molecule SMILES: OCC12CC3C1N3C=N2
Rotational constants A, B, C (GHz): 3.56338, 1.51106, 1.33039
Dipole moment mu (Debye): 1.7529
Isotropic polarizability alpha (Bohr^3): 70.67
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 975.3684
Zero-point vibrational energy (Hartree): 0.137739
Internal energy at 0 K (Hartree): -417.958137
Internal energy at 298.15 K (Hartree): -417.951097
Enthalpy at 298.15 K (Hartree): -417.950153
Free energy at 298.15 K (Hartree): -417.989528
Heat capacity at 298.15 K (cal/mol K): 28.237
Atomization energy at 0 K (kcal/mol): -1658.5188371801
Atomization energy at 298.15 K (kcal/mol): -1669.210335522
Atomization enthalpy at 298.15 K (kcal/mol): -1678.69325153
Atomization free energy at 298.15 K (kcal/mol): -1541.716821956