Molecule SMILES: CC12CCN(CC1=O)C2
Rotational constants A, B, C (GHz): 2.37338, 1.87386, 1.44776
Dipole moment mu (Debye): 2.1563
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 995.6697
Zero-point vibrational energy (Hartree): 0.173191
Internal energy at 0 K (Hartree): -403.173526
Internal energy at 298.15 K (Hartree): -403.165774
Enthalpy at 298.15 K (Hartree): -403.164829
Free energy at 298.15 K (Hartree): -403.205382
Heat capacity at 298.15 K (cal/mol K): 31.162
Atomization energy at 0 K (kcal/mol): -1941.938924611
Atomization energy at 298.15 K (kcal/mol): -1954.8499222861
Atomization enthalpy at 298.15 K (kcal/mol): -1966.1111988
Atomization free energy at 298.15 K (kcal/mol): -1805.680365333