Molecule SMILES: CC1CCN1C(C)=O
Rotational constants A, B, C (GHz): 3.17988, 1.72943, 1.21597
Dipole moment mu (Debye): 3.6559
Isotropic polarizability alpha (Bohr^3): 73.3
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1034.0993
Zero-point vibrational energy (Hartree): 0.16443
Internal energy at 0 K (Hartree): -365.092339
Internal energy at 298.15 K (Hartree): -365.083314
Enthalpy at 298.15 K (Hartree): -365.08237
Free energy at 298.15 K (Hartree): -365.126536
Heat capacity at 298.15 K (cal/mol K): 31.691
Atomization energy at 0 K (kcal/mol): -1794.841402376
Atomization energy at 298.15 K (kcal/mol): -1806.064400841
Atomization enthalpy at 298.15 K (kcal/mol): -1816.733936368
Atomization free energy at 298.15 K (kcal/mol): -1669.178960072