Molecule SMILES: CC1(CCC1)C(=O)N
Rotational constants A, B, C (GHz): 3.17442, 1.61568, 1.52006
Dipole moment mu (Debye): 3.3883
Isotropic polarizability alpha (Bohr^3): 70.98
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 955.6011
Zero-point vibrational energy (Hartree): 0.164935
Internal energy at 0 K (Hartree): -365.093815
Internal energy at 298.15 K (Hartree): -365.084934
Enthalpy at 298.15 K (Hartree): -365.08399
Free energy at 298.15 K (Hartree): -365.127581
Heat capacity at 298.15 K (cal/mol K): 32.767
Atomization energy at 0 K (kcal/mol): -1795.7676056601
Atomization energy at 298.15 K (kcal/mol): -1807.080965421
Atomization enthalpy at 298.15 K (kcal/mol): -1817.750500948
Atomization free energy at 298.15 K (kcal/mol): -1669.8347069771