Molecule SMILES: CC1C2CCC(O)CN12
Rotational constants A, B, C (GHz): 2.66251, 1.29488, 1.15813
Dipole moment mu (Debye): 2.3222
Isotropic polarizability alpha (Bohr^3): 81.43
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 1189.7746
Zero-point vibrational energy (Hartree): 0.195467
Internal energy at 0 K (Hartree): -404.327557
Internal energy at 298.15 K (Hartree): -404.318607
Enthalpy at 298.15 K (Hartree): -404.317663
Free energy at 298.15 K (Hartree): -404.360862
Heat capacity at 298.15 K (cal/mol K): 34.794
Atomization energy at 0 K (kcal/mol): -2038.2521434761
Atomization energy at 298.15 K (kcal/mol): -2052.1884908571
Atomization enthalpy at 298.15 K (kcal/mol): -2064.63638689
Atomization free energy at 298.15 K (kcal/mol): -1889.5318829671