Molecule SMILES: OCC1C2CC3CC2N13
Rotational constants A, B, C (GHz): 3.63687, 1.30372, 1.24387
Dipole moment mu (Debye): 2.6647
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1086.3117
Zero-point vibrational energy (Hartree): 0.174161
Internal energy at 0 K (Hartree): -403.087551
Internal energy at 298.15 K (Hartree): -403.080317
Enthalpy at 298.15 K (Hartree): -403.079373
Free energy at 298.15 K (Hartree): -403.119301
Heat capacity at 298.15 K (cal/mol K): 29.594
Atomization energy at 0 K (kcal/mol): -1887.9888383361
Atomization energy at 298.15 K (kcal/mol): -1901.2248856731
Atomization enthalpy at 298.15 K (kcal/mol): -1912.486789696
Atomization free energy at 298.15 K (kcal/mol): -1751.663763104