Molecule SMILES: CCN1C2CCC(O)C12
Rotational constants A, B, C (GHz): 2.35545, 1.36555, 1.14926
Dipole moment mu (Debye): 2.4392
Isotropic polarizability alpha (Bohr^3): 82.23
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 1213.4683
Zero-point vibrational energy (Hartree): 0.194881
Internal energy at 0 K (Hartree): -404.326623
Internal energy at 298.15 K (Hartree): -404.317444
Enthalpy at 298.15 K (Hartree): -404.316499
Free energy at 298.15 K (Hartree): -404.3612
Heat capacity at 298.15 K (cal/mol K): 34.898
Atomization energy at 0 K (kcal/mol): -2037.66605007
Atomization energy at 298.15 K (kcal/mol): -2051.4586978901
Atomization enthalpy at 298.15 K (kcal/mol): -2063.905966414
Atomization free energy at 298.15 K (kcal/mol): -1889.743981009