Molecule SMILES: CC1COCC11CN1
Rotational constants A, B, C (GHz): 3.00729, 2.02147, 1.553
Dipole moment mu (Debye): 2.2728
Isotropic polarizability alpha (Bohr^3): 70.42
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 897.0939
Zero-point vibrational energy (Hartree): 0.166721
Internal energy at 0 K (Hartree): -365.039049
Internal energy at 298.15 K (Hartree): -365.031308
Enthalpy at 298.15 K (Hartree): -365.030364
Free energy at 298.15 K (Hartree): -365.071339
Heat capacity at 298.15 K (cal/mol K): 29.359
Atomization energy at 0 K (kcal/mol): -1761.401447766
Atomization energy at 298.15 K (kcal/mol): -1773.430167787
Atomization enthalpy at 298.15 K (kcal/mol): -1784.099703314
Atomization free energy at 298.15 K (kcal/mol): -1634.542345799