Molecule SMILES: COC1C2C3CN=C1N23
Rotational constants A, B, C (GHz): 3.68975, 1.4626, 1.25163
Dipole moment mu (Debye): 1.3774
Isotropic polarizability alpha (Bohr^3): 74.11
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.1913
Electronic spatial extent r2 (Bohr^2): 1028.2268
Zero-point vibrational energy (Hartree): 0.136132
Internal energy at 0 K (Hartree): -417.889264
Internal energy at 298.15 K (Hartree): -417.881829
Enthalpy at 298.15 K (Hartree): -417.880885
Free energy at 298.15 K (Hartree): -417.921462
Heat capacity at 298.15 K (cal/mol K): 28.276
Atomization energy at 0 K (kcal/mol): -1615.3004098231
Atomization energy at 298.15 K (kcal/mol): -1625.74404211
Atomization enthalpy at 298.15 K (kcal/mol): -1635.226958118
Atomization free energy at 298.15 K (kcal/mol): -1499.0047943621