Molecule SMILES: CC1(CCC1)CNC=O
Rotational constants A, B, C (GHz): 3.46404, 0.92652, 0.87442
Dipole moment mu (Debye): 3.5965
Isotropic polarizability alpha (Bohr^3): 83.37
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 1428.5147
Zero-point vibrational energy (Hartree): 0.193914
Internal energy at 0 K (Hartree): -404.370902
Internal energy at 298.15 K (Hartree): -404.361074
Enthalpy at 298.15 K (Hartree): -404.36013
Free energy at 298.15 K (Hartree): -404.406409
Heat capacity at 298.15 K (cal/mol K): 36.196
Atomization energy at 0 K (kcal/mol): -2065.451521081
Atomization energy at 298.15 K (kcal/mol): -2078.83691556
Atomization enthalpy at 298.15 K (kcal/mol): -2091.2848115931
Atomization free energy at 298.15 K (kcal/mol): -1918.11303539