Molecule SMILES: O=CC1CC11CC(=O)N1
Rotational constants A, B, C (GHz): 3.80662, 0.93795, 0.85899
Dipole moment mu (Debye): 3.4549
Isotropic polarizability alpha (Bohr^3): 73.11
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1322.0997
Zero-point vibrational energy (Hartree): 0.122623
Internal energy at 0 K (Hartree): -437.897886
Internal energy at 298.15 K (Hartree): -437.889503
Enthalpy at 298.15 K (Hartree): -437.888558
Free energy at 298.15 K (Hartree): -437.931512
Heat capacity at 298.15 K (cal/mol K): 30.827
Atomization energy at 0 K (kcal/mol): -1632.9817309161
Atomization energy at 298.15 K (kcal/mol): -1641.941931927
Atomization enthalpy at 298.15 K (kcal/mol): -1650.831224421
Atomization free energy at 298.15 K (kcal/mol): -1524.3197624401