Molecule SMILES: C1C2C3OCCN=C3N12
Rotational constants A, B, C (GHz): 3.51752, 1.64343, 1.29603
Dipole moment mu (Debye): 2.0684
Isotropic polarizability alpha (Bohr^3): 72.94
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 974.9051
Zero-point vibrational energy (Hartree): 0.138674
Internal energy at 0 K (Hartree): -417.944785
Internal energy at 298.15 K (Hartree): -417.937997
Enthalpy at 298.15 K (Hartree): -417.937053
Free energy at 298.15 K (Hartree): -417.975857
Heat capacity at 298.15 K (cal/mol K): 27.074
Atomization energy at 0 K (kcal/mol): -1650.1403370121
Atomization energy at 298.15 K (kcal/mol): -1660.989967622
Atomization enthalpy at 298.15 K (kcal/mol): -1670.47288363
Atomization free energy at 298.15 K (kcal/mol): -1533.1381464171