Molecule SMILES: CC1(CCO)CC2CN12
Rotational constants A, B, C (GHz): 3.52669, 0.95469, 0.88691
Dipole moment mu (Debye): 2.6789
Isotropic polarizability alpha (Bohr^3): 81.94
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1403.7473
Zero-point vibrational energy (Hartree): 0.19325
Internal energy at 0 K (Hartree): -404.297371
Internal energy at 298.15 K (Hartree): -404.287845
Enthalpy at 298.15 K (Hartree): -404.286901
Free energy at 298.15 K (Hartree): -404.331611
Heat capacity at 298.15 K (cal/mol K): 36.244
Atomization energy at 0 K (kcal/mol): -2019.3101568021
Atomization energy at 298.15 K (kcal/mol): -2032.885058999
Atomization enthalpy at 298.15 K (kcal/mol): -2045.332955032
Atomization free energy at 298.15 K (kcal/mol): -1871.176617208