Molecule SMILES: CC1CCN(C)C1=O
Rotational constants A, B, C (GHz): 3.15268, 1.93234, 1.27277
Dipole moment mu (Debye): 3.4932
Isotropic polarizability alpha (Bohr^3): 72.85
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 990.3921
Zero-point vibrational energy (Hartree): 0.16653
Internal energy at 0 K (Hartree): -365.122338
Internal energy at 298.15 K (Hartree): -365.113938
Enthalpy at 298.15 K (Hartree): -365.112994
Free energy at 298.15 K (Hartree): -365.155053
Heat capacity at 298.15 K (cal/mol K): 30.565
Atomization energy at 0 K (kcal/mol): -1813.666044867
Atomization energy at 298.15 K (kcal/mol): -1825.2812364571
Atomization enthalpy at 298.15 K (kcal/mol): -1835.950771984
Atomization free energy at 298.15 K (kcal/mol): -1687.0736342251