Molecule SMILES: CCN1C2CC3OC2C13
Rotational constants A, B, C (GHz): 4.22393, 1.23139, 1.15079
Dipole moment mu (Debye): 1.2093
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 1141.0494
Zero-point vibrational energy (Hartree): 0.17236
Internal energy at 0 K (Hartree): -403.082393
Internal energy at 298.15 K (Hartree): -403.074974
Enthalpy at 298.15 K (Hartree): -403.07403
Free energy at 298.15 K (Hartree): -403.114261
Heat capacity at 298.15 K (cal/mol K): 30.043
Atomization energy at 0 K (kcal/mol): -1884.7521469141
Atomization energy at 298.15 K (kcal/mol): -1897.8721050861
Atomization enthalpy at 298.15 K (kcal/mol): -1909.134009109
Atomization free energy at 298.15 K (kcal/mol): -1748.501117744