Molecule SMILES: COC1CCCC2NC12
Rotational constants A, B, C (GHz): 2.95197, 1.26474, 0.98369
Dipole moment mu (Debye): 1.6489
Isotropic polarizability alpha (Bohr^3): 82.42
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1274.9528
Zero-point vibrational energy (Hartree): 0.1964
Internal energy at 0 K (Hartree): -404.329432
Internal energy at 298.15 K (Hartree): -404.320761
Enthalpy at 298.15 K (Hartree): -404.319817
Free energy at 298.15 K (Hartree): -404.362853
Heat capacity at 298.15 K (cal/mol K): 33.439
Atomization energy at 0 K (kcal/mol): -2039.4287228511
Atomization energy at 298.15 K (kcal/mol): -2053.540145243
Atomization enthalpy at 298.15 K (kcal/mol): -2065.988041276
Atomization free energy at 298.15 K (kcal/mol): -1890.7812533861