Molecule SMILES: COC12CN3C4C3C1C24
Rotational constants A, B, C (GHz): 4.01343, 1.46407, 1.34822
Dipole moment mu (Debye): 1.4705
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 992.6173
Zero-point vibrational energy (Hartree): 0.148519
Internal energy at 0 K (Hartree): -401.867979
Internal energy at 298.15 K (Hartree): -401.86082
Enthalpy at 298.15 K (Hartree): -401.859876
Free energy at 298.15 K (Hartree): -401.899548
Heat capacity at 298.15 K (cal/mol K): 28.649
Atomization energy at 0 K (kcal/mol): -1750.548052102
Atomization energy at 298.15 K (kcal/mol): -1762.054057126
Atomization enthalpy at 298.15 K (kcal/mol): -1772.129969139
Atomization free energy at 298.15 K (kcal/mol): -1627.480359513