Molecule SMILES: CC1CC11C(O)C2CN12
Rotational constants A, B, C (GHz): 2.50209, 1.56973, 1.27488
Dipole moment mu (Debye): 1.9257
Isotropic polarizability alpha (Bohr^3): 79.36
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0605
HOMO-LUMO gap (Hartree): 0.2963
Electronic spatial extent r2 (Bohr^2): 1085.9463
Zero-point vibrational energy (Hartree): 0.170215
Internal energy at 0 K (Hartree): -403.083383
Internal energy at 298.15 K (Hartree): -403.074661
Enthalpy at 298.15 K (Hartree): -403.073717
Free energy at 298.15 K (Hartree): -403.116305
Heat capacity at 298.15 K (cal/mol K): 33.844
Atomization energy at 0 K (kcal/mol): -1885.3733808241
Atomization energy at 298.15 K (kcal/mol): -1897.6756947691
Atomization enthalpy at 298.15 K (kcal/mol): -1908.937598792
Atomization free energy at 298.15 K (kcal/mol): -1749.7837461401