Molecule SMILES: COC12CN3C4C(C14)C23
Rotational constants A, B, C (GHz): 3.7154, 1.56932, 1.40329
Dipole moment mu (Debye): 0.9884
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 968.282
Zero-point vibrational energy (Hartree): 0.148329
Internal energy at 0 K (Hartree): -401.835714
Internal energy at 298.15 K (Hartree): -401.828619
Enthalpy at 298.15 K (Hartree): -401.827675
Free energy at 298.15 K (Hartree): -401.867232
Heat capacity at 298.15 K (cal/mol K): 28.431
Atomization energy at 0 K (kcal/mol): -1730.301474217
Atomization energy at 298.15 K (kcal/mol): -1741.8476398171
Atomization enthalpy at 298.15 K (kcal/mol): -1751.92355183
Atomization free energy at 298.15 K (kcal/mol): -1607.201778669