Molecule SMILES: OC1C2CC11CCCN21
Rotational constants A, B, C (GHz): 2.84977, 1.55126, 1.42466
Dipole moment mu (Debye): 1.7662
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2083
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 1021.2836
Zero-point vibrational energy (Hartree): 0.172846
Internal energy at 0 K (Hartree): -403.066083
Internal energy at 298.15 K (Hartree): -403.058487
Enthalpy at 298.15 K (Hartree): -403.057543
Free energy at 298.15 K (Hartree): -403.097896
Heat capacity at 298.15 K (cal/mol K): 30.975
Atomization energy at 0 K (kcal/mol): -1874.5174751241
Atomization energy at 298.15 K (kcal/mol): -1887.5263642031
Atomization enthalpy at 298.15 K (kcal/mol): -1898.788268226
Atomization free energy at 298.15 K (kcal/mol): -1738.2319329591