Molecule SMILES: CC1C2OC3C4C(C23)N14
Rotational constants A, B, C (GHz): 3.02942, 2.03903, 1.62711
Dipole moment mu (Debye): 1.7271
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0603
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 876.8678
Zero-point vibrational energy (Hartree): 0.149825
Internal energy at 0 K (Hartree): -401.887746
Internal energy at 298.15 K (Hartree): -401.881318
Enthalpy at 298.15 K (Hartree): -401.880374
Free energy at 298.15 K (Hartree): -401.918225
Heat capacity at 298.15 K (cal/mol K): 27.039
Atomization energy at 0 K (kcal/mol): -1762.9520225051
Atomization energy at 298.15 K (kcal/mol): -1774.9167366081
Atomization enthalpy at 298.15 K (kcal/mol): -1784.992648621
Atomization free energy at 298.15 K (kcal/mol): -1639.200345106