Molecule SMILES: CC1C2CN2C1CO
Rotational constants A, B, C (GHz): 3.08637, 1.77425, 1.36344
Dipole moment mu (Debye): 2.5435
Isotropic polarizability alpha (Bohr^3): 70.16
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 965.5232
Zero-point vibrational energy (Hartree): 0.165981
Internal energy at 0 K (Hartree): -365.008283
Internal energy at 298.15 K (Hartree): -365.000221
Enthalpy at 298.15 K (Hartree): -364.999277
Free energy at 298.15 K (Hartree): -365.040589
Heat capacity at 298.15 K (cal/mol K): 30.598
Atomization energy at 0 K (kcal/mol): -1742.095505872
Atomization energy at 298.15 K (kcal/mol): -1753.9227955041
Atomization enthalpy at 298.15 K (kcal/mol): -1764.592331031
Atomization free energy at 298.15 K (kcal/mol): -1615.2464440491