Molecule SMILES: CC1C2CC(O)CN12
Rotational constants A, B, C (GHz): 2.98977, 1.98452, 1.75493
Dipole moment mu (Debye): 1.2832
Isotropic polarizability alpha (Bohr^3): 70.26
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 862.2535
Zero-point vibrational energy (Hartree): 0.166948
Internal energy at 0 K (Hartree): -365.040577
Internal energy at 298.15 K (Hartree): -365.032979
Enthalpy at 298.15 K (Hartree): -365.032035
Free energy at 298.15 K (Hartree): -365.072067
Heat capacity at 298.15 K (cal/mol K): 29.772
Atomization energy at 0 K (kcal/mol): -1762.360281518
Atomization energy at 298.15 K (kcal/mol): -1774.4787353261
Atomization enthalpy at 298.15 K (kcal/mol): -1785.148270853
Atomization free energy at 298.15 K (kcal/mol): -1634.9991723511