Molecule SMILES: CC12CC1(O)C1(CN1)C2
Rotational constants A, B, C (GHz): 2.73776, 1.43899, 1.23192
Dipole moment mu (Debye): 2.5238
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.2877
Electronic spatial extent r2 (Bohr^2): 1115.3225
Zero-point vibrational energy (Hartree): 0.170161
Internal energy at 0 K (Hartree): -403.09224
Internal energy at 298.15 K (Hartree): -403.083398
Enthalpy at 298.15 K (Hartree): -403.082454
Free energy at 298.15 K (Hartree): -403.12516
Heat capacity at 298.15 K (cal/mol K): 34.544
Atomization energy at 0 K (kcal/mol): -1890.9312280371
Atomization energy at 298.15 K (kcal/mol): -1903.158240902
Atomization enthalpy at 298.15 K (kcal/mol): -1914.420144925
Atomization free energy at 298.15 K (kcal/mol): -1755.340338335