Molecule SMILES: CC1(C)CC1CNC=O
Rotational constants A, B, C (GHz): 3.69215, 0.70671, 0.69393
Dipole moment mu (Debye): 3.8223
Isotropic polarizability alpha (Bohr^3): 85.55
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 1738.9926
Zero-point vibrational energy (Hartree): 0.192833
Internal energy at 0 K (Hartree): -404.37138
Internal energy at 298.15 K (Hartree): -404.360968
Enthalpy at 298.15 K (Hartree): -404.360023
Free energy at 298.15 K (Hartree): -404.407868
Heat capacity at 298.15 K (cal/mol K): 37.769
Atomization energy at 0 K (kcal/mol): -2065.7514703831
Atomization energy at 298.15 K (kcal/mol): -2078.7703996061
Atomization enthalpy at 298.15 K (kcal/mol): -2091.21766813
Atomization free energy at 298.15 K (kcal/mol): -1919.0285710211