Molecule SMILES: C1N2C3C4COCC13C24
Rotational constants A, B, C (GHz): 3.50127, 1.877, 1.47145
Dipole moment mu (Debye): 1.0554
Isotropic polarizability alpha (Bohr^3): 74.89
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 900.9249
Zero-point vibrational energy (Hartree): 0.150501
Internal energy at 0 K (Hartree): -401.838492
Internal energy at 298.15 K (Hartree): -401.832228
Enthalpy at 298.15 K (Hartree): -401.831284
Free energy at 298.15 K (Hartree): -401.868792
Heat capacity at 298.15 K (cal/mol K): 26.382
Atomization energy at 0 K (kcal/mol): -1732.044694219
Atomization energy at 298.15 K (kcal/mol): -1744.112319798
Atomization enthalpy at 298.15 K (kcal/mol): -1754.188231811
Atomization free energy at 298.15 K (kcal/mol): -1608.180692709