Molecule SMILES: CC1N2CC11COCC21
Rotational constants A, B, C (GHz): 2.88127, 1.54707, 1.40971
Dipole moment mu (Debye): 1.2995
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 1028.7067
Zero-point vibrational energy (Hartree): 0.17277
Internal energy at 0 K (Hartree): -403.038854
Internal energy at 298.15 K (Hartree): -403.03126
Enthalpy at 298.15 K (Hartree): -403.030316
Free energy at 298.15 K (Hartree): -403.070694
Heat capacity at 298.15 K (cal/mol K): 30.502
Atomization energy at 0 K (kcal/mol): -1857.4310325631
Atomization energy at 298.15 K (kcal/mol): -1870.44117666
Atomization enthalpy at 298.15 K (kcal/mol): -1881.703080683
Atomization free energy at 298.15 K (kcal/mol): -1721.162433141