Molecule SMILES: C1C2OCC3C4CC23N14
Rotational constants A, B, C (GHz): 2.7792, 1.70566, 1.11825
Dipole moment mu (Debye): 2.6466
Isotropic polarizability alpha (Bohr^3): 78.73
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1074.1185
Zero-point vibrational energy (Hartree): 0.149327
Internal energy at 0 K (Hartree): -401.922418
Internal energy at 298.15 K (Hartree): -401.914901
Enthalpy at 298.15 K (Hartree): -401.913957
Free energy at 298.15 K (Hartree): -401.95464
Heat capacity at 298.15 K (cal/mol K): 28.998
Atomization energy at 0 K (kcal/mol): -1784.7090145531
Atomization energy at 298.15 K (kcal/mol): -1795.990371355
Atomization enthalpy at 298.15 K (kcal/mol): -1806.066283368
Atomization free energy at 298.15 K (kcal/mol): -1662.051085341