Molecule SMILES: COC1CCC2C1N2C
Rotational constants A, B, C (GHz): 3.08211, 1.14424, 1.06905
Dipole moment mu (Debye): 1.9099
Isotropic polarizability alpha (Bohr^3): 82.58
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 1271.2032
Zero-point vibrational energy (Hartree): 0.194445
Internal energy at 0 K (Hartree): -404.315211
Internal energy at 298.15 K (Hartree): -404.305972
Enthalpy at 298.15 K (Hartree): -404.305028
Free energy at 298.15 K (Hartree): -404.349399
Heat capacity at 298.15 K (cal/mol K): 34.44
Atomization energy at 0 K (kcal/mol): -2030.504917362
Atomization energy at 298.15 K (kcal/mol): -2044.2599146421
Atomization enthalpy at 298.15 K (kcal/mol): -2056.707810675
Atomization free energy at 298.15 K (kcal/mol): -1882.3387473