Molecule SMILES: CN1CC1C12CCC1O2
Rotational constants A, B, C (GHz): 3.56708, 1.23814, 1.07298
Dipole moment mu (Debye): 1.3673
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.2911
Electronic spatial extent r2 (Bohr^2): 1189.7251
Zero-point vibrational energy (Hartree): 0.170426
Internal energy at 0 K (Hartree): -403.073829
Internal energy at 298.15 K (Hartree): -403.065376
Enthalpy at 298.15 K (Hartree): -403.064432
Free energy at 298.15 K (Hartree): -403.106966
Heat capacity at 298.15 K (cal/mol K): 32.51
Atomization energy at 0 K (kcal/mol): -1879.378159838
Atomization energy at 298.15 K (kcal/mol): -1891.8492737041
Atomization enthalpy at 298.15 K (kcal/mol): -1903.111177727
Atomization free energy at 298.15 K (kcal/mol): -1743.923439589