Molecule SMILES: CN1CC11C=CCC1O
Rotational constants A, B, C (GHz): 2.41526, 1.58835, 1.21357
Dipole moment mu (Debye): 2.7605
Isotropic polarizability alpha (Bohr^3): 81.83
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1109.5235
Zero-point vibrational energy (Hartree): 0.171244
Internal energy at 0 K (Hartree): -403.129275
Internal energy at 298.15 K (Hartree): -403.120771
Enthalpy at 298.15 K (Hartree): -403.119827
Free energy at 298.15 K (Hartree): -403.162267
Heat capacity at 298.15 K (cal/mol K): 33.17
Atomization energy at 0 K (kcal/mol): -1914.171023852
Atomization energy at 298.15 K (kcal/mol): -1926.6101347591
Atomization enthalpy at 298.15 K (kcal/mol): -1937.872038782
Atomization free energy at 298.15 K (kcal/mol): -1778.625314798