Molecule SMILES: CC1CC(CNC=O)C1
Rotational constants A, B, C (GHz): 5.46283, 0.64376, 0.61155
Dipole moment mu (Debye): 3.7849
Isotropic polarizability alpha (Bohr^3): 85.14
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 1859.7863
Zero-point vibrational energy (Hartree): 0.194211
Internal energy at 0 K (Hartree): -404.372503
Internal energy at 298.15 K (Hartree): -404.362616
Enthalpy at 298.15 K (Hartree): -404.361672
Free energy at 298.15 K (Hartree): -404.408986
Heat capacity at 298.15 K (cal/mol K): 35.797
Atomization energy at 0 K (kcal/mol): -2066.45616299
Atomization energy at 298.15 K (kcal/mol): -2079.8045344381
Atomization enthalpy at 298.15 K (kcal/mol): -2092.252430471
Atomization free energy at 298.15 K (kcal/mol): -1919.7301260831