Molecule SMILES: CCC1(CC1)CNC=O
Rotational constants A, B, C (GHz): 2.43754, 1.14472, 0.89993
Dipole moment mu (Debye): 3.5025
Isotropic polarizability alpha (Bohr^3): 83.49
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 1375.4751
Zero-point vibrational energy (Hartree): 0.193862
Internal energy at 0 K (Hartree): -404.370204
Internal energy at 298.15 K (Hartree): -404.360204
Enthalpy at 298.15 K (Hartree): -404.359259
Free energy at 298.15 K (Hartree): -404.405572
Heat capacity at 298.15 K (cal/mol K): 36.859
Atomization energy at 0 K (kcal/mol): -2065.013519799
Atomization energy at 298.15 K (kcal/mol): -2078.2909827301
Atomization enthalpy at 298.15 K (kcal/mol): -2090.738251254
Atomization free energy at 298.15 K (kcal/mol): -1917.587810357