Molecule SMILES: CCN1CC1C(C)=O
Rotational constants A, B, C (GHz): 4.07422, 1.24168, 1.13142
Dipole moment mu (Debye): 1.6316
Isotropic polarizability alpha (Bohr^3): 74.38
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 1150.0325
Zero-point vibrational energy (Hartree): 0.163367
Internal energy at 0 K (Hartree): -365.055954
Internal energy at 298.15 K (Hartree): -365.046851
Enthalpy at 298.15 K (Hartree): -365.045907
Free energy at 298.15 K (Hartree): -365.090018
Heat capacity at 298.15 K (cal/mol K): 32.538
Atomization energy at 0 K (kcal/mol): -1772.009487411
Atomization energy at 298.15 K (kcal/mol): -1783.183540174
Atomization enthalpy at 298.15 K (kcal/mol): -1793.853075701
Atomization free energy at 298.15 K (kcal/mol): -1646.26358641