Molecule SMILES: CC(C=O)N1CC1(C)C
Rotational constants A, B, C (GHz): 2.34595, 1.16339, 0.95207
Dipole moment mu (Debye): 2.5755
Isotropic polarizability alpha (Bohr^3): 83.83
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1361.9925
Zero-point vibrational energy (Hartree): 0.190019
Internal energy at 0 K (Hartree): -404.337802
Internal energy at 298.15 K (Hartree): -404.327039
Enthalpy at 298.15 K (Hartree): -404.326095
Free energy at 298.15 K (Hartree): -404.374048
Heat capacity at 298.15 K (cal/mol K): 38.821
Atomization energy at 0 K (kcal/mol): -2044.680973181
Atomization energy at 298.15 K (kcal/mol): -2057.479646745
Atomization enthalpy at 298.15 K (kcal/mol): -2069.927542778
Atomization free energy at 298.15 K (kcal/mol): -1897.8062166411