Molecule SMILES: CC12COC3C4C(C13)N24
Rotational constants A, B, C (GHz): 2.66055, 2.34266, 1.63442
Dipole moment mu (Debye): 1.6527
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 865.9248
Zero-point vibrational energy (Hartree): 0.149562
Internal energy at 0 K (Hartree): -401.890448
Internal energy at 298.15 K (Hartree): -401.883834
Enthalpy at 298.15 K (Hartree): -401.88289
Free energy at 298.15 K (Hartree): -401.920972
Heat capacity at 298.15 K (cal/mol K): 27.65
Atomization energy at 0 K (kcal/mol): -1764.6475518231
Atomization energy at 298.15 K (kcal/mol): -1776.495549252
Atomization enthalpy at 298.15 K (kcal/mol): -1786.571461265
Atomization free energy at 298.15 K (kcal/mol): -1640.924112329