Molecule SMILES: CCC1CC(O)C11CN1
Rotational constants A, B, C (GHz): 2.44823, 1.20131, 0.9202
Dipole moment mu (Debye): 1.3694
Isotropic polarizability alpha (Bohr^3): 82.52
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 1359.4145
Zero-point vibrational energy (Hartree): 0.193582
Internal energy at 0 K (Hartree): -404.312301
Internal energy at 298.15 K (Hartree): -404.302631
Enthalpy at 298.15 K (Hartree): -404.301686
Free energy at 298.15 K (Hartree): -404.346848
Heat capacity at 298.15 K (cal/mol K): 36.457
Atomization energy at 0 K (kcal/mol): -2028.6788661721
Atomization energy at 298.15 K (kcal/mol): -2042.1634070731
Atomization enthalpy at 298.15 K (kcal/mol): -2054.610675597
Atomization free energy at 298.15 K (kcal/mol): -1880.7379718411