Molecule SMILES: COC12CC3C1C1C2N31
Rotational constants A, B, C (GHz): 3.6184, 1.56585, 1.41922
Dipole moment mu (Debye): 1.3394
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 967.6917
Zero-point vibrational energy (Hartree): 0.148257
Internal energy at 0 K (Hartree): -401.843813
Internal energy at 298.15 K (Hartree): -401.836686
Enthalpy at 298.15 K (Hartree): -401.835742
Free energy at 298.15 K (Hartree): -401.87536
Heat capacity at 298.15 K (cal/mol K): 28.455
Atomization energy at 0 K (kcal/mol): -1735.3836696081
Atomization energy at 298.15 K (kcal/mol): -1746.9097549201
Atomization enthalpy at 298.15 K (kcal/mol): -1756.985666933
Atomization free energy at 298.15 K (kcal/mol): -1612.3021718211