Molecule SMILES: CN1CC1CC(C)=O
Rotational constants A, B, C (GHz): 4.0254, 1.24782, 1.11715
Dipole moment mu (Debye): 3.5125
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1141.343
Zero-point vibrational energy (Hartree): 0.162853
Internal energy at 0 K (Hartree): -365.049979
Internal energy at 298.15 K (Hartree): -365.040771
Enthalpy at 298.15 K (Hartree): -365.039827
Free energy at 298.15 K (Hartree): -365.084619
Heat capacity at 298.15 K (cal/mol K): 32.647
Atomization energy at 0 K (kcal/mol): -1768.260121136
Atomization energy at 298.15 K (kcal/mol): -1779.368285454
Atomization enthalpy at 298.15 K (kcal/mol): -1790.037820981
Atomization free energy at 298.15 K (kcal/mol): -1642.875665319