Molecule SMILES: CC1(O)C2CC2C11CN1
Rotational constants A, B, C (GHz): 2.08451, 1.87111, 1.4214
Dipole moment mu (Debye): 2.6707
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 1032.1017
Zero-point vibrational energy (Hartree): 0.170152
Internal energy at 0 K (Hartree): -403.088333
Internal energy at 298.15 K (Hartree): -403.07975
Enthalpy at 298.15 K (Hartree): -403.078806
Free energy at 298.15 K (Hartree): -403.120757
Heat capacity at 298.15 K (cal/mol K): 34.332
Atomization energy at 0 K (kcal/mol): -1888.479550374
Atomization energy at 298.15 K (kcal/mol): -1900.86908807
Atomization enthalpy at 298.15 K (kcal/mol): -1912.130992093
Atomization free energy at 298.15 K (kcal/mol): -1752.5774162081