Molecule SMILES: CN1CC11CCC1(C)O
Rotational constants A, B, C (GHz): 2.52583, 1.3061, 1.23881
Dipole moment mu (Debye): 1.1041
Isotropic polarizability alpha (Bohr^3): 82.78
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.2949
Electronic spatial extent r2 (Bohr^2): 1186.0866
Zero-point vibrational energy (Hartree): 0.192153
Internal energy at 0 K (Hartree): -404.311903
Internal energy at 298.15 K (Hartree): -404.30216
Enthalpy at 298.15 K (Hartree): -404.301215
Free energy at 298.15 K (Hartree): -404.345753
Heat capacity at 298.15 K (cal/mol K): 37.483
Atomization energy at 0 K (kcal/mol): -2028.42911759
Atomization energy at 298.15 K (kcal/mol): -2041.8678503341
Atomization enthalpy at 298.15 K (kcal/mol): -2054.315118858
Atomization free energy at 298.15 K (kcal/mol): -1880.050849486