Molecule SMILES: CC1CC(=O)N(C)C1C
Rotational constants A, B, C (GHz): 2.4094, 1.43278, 1.01817
Dipole moment mu (Debye): 3.7937
Isotropic polarizability alpha (Bohr^3): 83.03
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0396
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1252.263
Zero-point vibrational energy (Hartree): 0.194526
Internal energy at 0 K (Hartree): -404.410813
Internal energy at 298.15 K (Hartree): -404.401178
Enthalpy at 298.15 K (Hartree): -404.400234
Free energy at 298.15 K (Hartree): -404.444873
Heat capacity at 298.15 K (cal/mol K): 36.176
Atomization energy at 0 K (kcal/mol): -2090.4960327801
Atomization energy at 298.15 K (kcal/mol): -2104.0025364961
Atomization enthalpy at 298.15 K (kcal/mol): -2116.450432529
Atomization free energy at 298.15 K (kcal/mol): -1942.249541566