Molecule SMILES: OC1CCCCC2NC12
Rotational constants A, B, C (GHz): 2.16072, 1.79355, 1.26071
Dipole moment mu (Debye): 2.7106
Isotropic polarizability alpha (Bohr^3): 81.01
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0661
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 1094.2546
Zero-point vibrational energy (Hartree): 0.197897
Internal energy at 0 K (Hartree): -404.341952
Internal energy at 298.15 K (Hartree): -404.333968
Enthalpy at 298.15 K (Hartree): -404.333024
Free energy at 298.15 K (Hartree): -404.373903
Heat capacity at 298.15 K (cal/mol K): 32.92
Atomization energy at 0 K (kcal/mol): -2047.2851355311
Atomization energy at 298.15 K (kcal/mol): -2061.8276566061
Atomization enthalpy at 298.15 K (kcal/mol): -2074.275552639
Atomization free energy at 298.15 K (kcal/mol): -1897.715227836