Molecule SMILES: COC12C3C4C1N4C23
Rotational constants A, B, C (GHz): 5.27082, 1.80255, 1.71964
Dipole moment mu (Debye): 1.2939
Isotropic polarizability alpha (Bohr^3): 63.4
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 793.1265
Zero-point vibrational energy (Hartree): 0.118073
Internal energy at 0 K (Hartree): -362.514625
Internal energy at 298.15 K (Hartree): -362.508054
Enthalpy at 298.15 K (Hartree): -362.50711
Free energy at 298.15 K (Hartree): -362.545393
Heat capacity at 298.15 K (cal/mol K): 25.082
Atomization energy at 0 K (kcal/mol): -1433.0059077781
Atomization energy at 298.15 K (kcal/mol): -1442.214602353
Atomization enthalpy at 298.15 K (kcal/mol): -1450.51215386
Atomization free energy at 298.15 K (kcal/mol): -1331.933660657