Molecule SMILES: CC1CC(=O)NC1C
Rotational constants A, B, C (GHz): 3.32266, 1.68924, 1.27839
Dipole moment mu (Debye): 3.9352
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0386
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 998.1862
Zero-point vibrational energy (Hartree): 0.166526
Internal energy at 0 K (Hartree): -365.123696
Internal energy at 298.15 K (Hartree): -365.115575
Enthalpy at 298.15 K (Hartree): -365.114631
Free energy at 298.15 K (Hartree): -365.155929
Heat capacity at 298.15 K (cal/mol K): 31.044
Atomization energy at 0 K (kcal/mol): -1814.518202089
Atomization energy at 298.15 K (kcal/mol): -1826.30846869
Atomization enthalpy at 298.15 K (kcal/mol): -1836.978004217
Atomization free energy at 298.15 K (kcal/mol): -1687.6233321091