Molecule SMILES: OC1CC2C3N4CC13C24
Rotational constants A, B, C (GHz): 3.16744, 1.84001, 1.4313
Dipole moment mu (Debye): 2.8325
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 927.197
Zero-point vibrational energy (Hartree): 0.149488
Internal energy at 0 K (Hartree): -401.830439
Internal energy at 298.15 K (Hartree): -401.823744
Enthalpy at 298.15 K (Hartree): -401.8228
Free energy at 298.15 K (Hartree): -401.861229
Heat capacity at 298.15 K (cal/mol K): 27.928
Atomization energy at 0 K (kcal/mol): -1726.9913642421
Atomization energy at 298.15 K (kcal/mol): -1738.7885334421
Atomization enthalpy at 298.15 K (kcal/mol): -1748.864445455
Atomization free energy at 298.15 K (kcal/mol): -1603.4348421421