Molecule SMILES: CN1C2CC1(C)C2(C)O
Rotational constants A, B, C (GHz): 2.05333, 1.66335, 1.45816
Dipole moment mu (Debye): 1.906
Isotropic polarizability alpha (Bohr^3): 83.89
HOMO energy (Hartree): -0.2006
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 1091.0531
Zero-point vibrational energy (Hartree): 0.191245
Internal energy at 0 K (Hartree): -404.269772
Internal energy at 298.15 K (Hartree): -404.259854
Enthalpy at 298.15 K (Hartree): -404.25891
Free energy at 298.15 K (Hartree): -404.303787
Heat capacity at 298.15 K (cal/mol K): 38.16
Atomization energy at 0 K (kcal/mol): -2001.991535911
Atomization energy at 298.15 K (kcal/mol): -2015.3204545801
Atomization enthalpy at 298.15 K (kcal/mol): -2027.768350613
Atomization free energy at 298.15 K (kcal/mol): -1853.716806792