Molecule SMILES: OC1CCC11C2CCN12
Rotational constants A, B, C (GHz): 2.78794, 1.56326, 1.22288
Dipole moment mu (Debye): 1.6526
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0661
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 1080.6524
Zero-point vibrational energy (Hartree): 0.171803
Internal energy at 0 K (Hartree): -403.085619
Internal energy at 298.15 K (Hartree): -403.077521
Enthalpy at 298.15 K (Hartree): -403.076577
Free energy at 298.15 K (Hartree): -403.118128
Heat capacity at 298.15 K (cal/mol K): 32
Atomization energy at 0 K (kcal/mol): -1886.7764909481
Atomization energy at 298.15 K (kcal/mol): -1899.4703705091
Atomization enthalpy at 298.15 K (kcal/mol): -1910.732274532
Atomization free energy at 298.15 K (kcal/mol): -1750.927695047