Molecule SMILES: CC1C(=O)C(C)C11CN1
Rotational constants A, B, C (GHz): 2.05019, 1.67467, 1.08397
Dipole moment mu (Debye): 2.2588
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1175.7992
Zero-point vibrational energy (Hartree): 0.169199
Internal energy at 0 K (Hartree): -403.135056
Internal energy at 298.15 K (Hartree): -403.125593
Enthalpy at 298.15 K (Hartree): -403.124649
Free energy at 298.15 K (Hartree): -403.169376
Heat capacity at 298.15 K (cal/mol K): 34.944
Atomization energy at 0 K (kcal/mol): -1917.7986533811
Atomization energy at 298.15 K (kcal/mol): -1929.635983157
Atomization enthalpy at 298.15 K (kcal/mol): -1940.89788718
Atomization free energy at 298.15 K (kcal/mol): -1783.086276279