Molecule SMILES: CC1C(O)C11CN2CC12
Rotational constants A, B, C (GHz): 2.9933, 1.27852, 1.1362
Dipole moment mu (Debye): 2.9258
Isotropic polarizability alpha (Bohr^3): 79.27
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 1165.4422
Zero-point vibrational energy (Hartree): 0.170395
Internal energy at 0 K (Hartree): -403.07754
Internal energy at 298.15 K (Hartree): -403.06881
Enthalpy at 298.15 K (Hartree): -403.067866
Free energy at 298.15 K (Hartree): -403.110648
Heat capacity at 298.15 K (cal/mol K): 33.6
Atomization energy at 0 K (kcal/mol): -1881.7068457371
Atomization energy at 298.15 K (kcal/mol): -1894.00413961
Atomization enthalpy at 298.15 K (kcal/mol): -1905.266043633
Atomization free energy at 298.15 K (kcal/mol): -1746.2339277271