Molecule SMILES: CN1CC11C2CC1O2
Rotational constants A, B, C (GHz): 4.32108, 1.79239, 1.55708
Dipole moment mu (Debye): 1.6252
Isotropic polarizability alpha (Bohr^3): 69.12
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 863.0489
Zero-point vibrational energy (Hartree): 0.141602
Internal energy at 0 K (Hartree): -363.745546
Internal energy at 298.15 K (Hartree): -363.738514
Enthalpy at 298.15 K (Hartree): -363.73757
Free energy at 298.15 K (Hartree): -363.776501
Heat capacity at 298.15 K (cal/mol K): 27.412
Atomization energy at 0 K (kcal/mol): -1577.568293653
Atomization energy at 298.15 K (kcal/mol): -1588.2648120671
Atomization enthalpy at 298.15 K (kcal/mol): -1597.748355584
Atomization free energy at 298.15 K (kcal/mol): -1463.242428943