Molecule SMILES: CC(CNC=O)C1CC1
Rotational constants A, B, C (GHz): 2.61955, 0.94063, 0.78875
Dipole moment mu (Debye): 3.4867
Isotropic polarizability alpha (Bohr^3): 83.25
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 1529.9405
Zero-point vibrational energy (Hartree): 0.193559
Internal energy at 0 K (Hartree): -404.367523
Internal energy at 298.15 K (Hartree): -404.357291
Enthalpy at 298.15 K (Hartree): -404.356347
Free energy at 298.15 K (Hartree): -404.404018
Heat capacity at 298.15 K (cal/mol K): 36.903
Atomization energy at 0 K (kcal/mol): -2063.33116817
Atomization energy at 298.15 K (kcal/mol): -2076.463049013
Atomization enthalpy at 298.15 K (kcal/mol): -2088.9109450461
Atomization free energy at 298.15 K (kcal/mol): -1916.612661371