Molecule SMILES: CC12C3C4OCC(C14)N23
Rotational constants A, B, C (GHz): 4.14995, 1.56933, 1.453
Dipole moment mu (Debye): 1.8519
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0863
HOMO-LUMO gap (Hartree): 0.3188
Electronic spatial extent r2 (Bohr^2): 946.9176
Zero-point vibrational energy (Hartree): 0.149792
Internal energy at 0 K (Hartree): -401.892412
Internal energy at 298.15 K (Hartree): -401.885671
Enthalpy at 298.15 K (Hartree): -401.884727
Free energy at 298.15 K (Hartree): -401.923209
Heat capacity at 298.15 K (cal/mol K): 27.548
Atomization energy at 0 K (kcal/mol): -1765.879979499
Atomization energy at 298.15 K (kcal/mol): -1777.648283285
Atomization enthalpy at 298.15 K (kcal/mol): -1787.724195298
Atomization free energy at 298.15 K (kcal/mol): -1642.327849962