Molecule SMILES: OCC1CC23CC(C2)N13
Rotational constants A, B, C (GHz): 4.08267, 1.12462, 1.0635
Dipole moment mu (Debye): 0.6451
Isotropic polarizability alpha (Bohr^3): 81.11
HOMO energy (Hartree): -0.208
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1197.1028
Zero-point vibrational energy (Hartree): 0.171061
Internal energy at 0 K (Hartree): -402.998347
Internal energy at 298.15 K (Hartree): -402.990374
Enthalpy at 298.15 K (Hartree): -402.98943
Free energy at 298.15 K (Hartree): -403.030819
Heat capacity at 298.15 K (cal/mol K): 31.944
Atomization energy at 0 K (kcal/mol): -1832.0125255001
Atomization energy at 298.15 K (kcal/mol): -1844.784843686
Atomization enthalpy at 298.15 K (kcal/mol): -1856.046747709
Atomization free energy at 298.15 K (kcal/mol): -1696.140511766