Molecule SMILES: CC1(CC1)CCNC=O
Rotational constants A, B, C (GHz): 3.83192, 0.71563, 0.65576
Dipole moment mu (Debye): 3.5714
Isotropic polarizability alpha (Bohr^3): 84.31
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 1754.1634
Zero-point vibrational energy (Hartree): 0.193362
Internal energy at 0 K (Hartree): -404.368813
Internal energy at 298.15 K (Hartree): -404.35856
Enthalpy at 298.15 K (Hartree): -404.357616
Free energy at 298.15 K (Hartree): -404.405683
Heat capacity at 298.15 K (cal/mol K): 37.073
Atomization energy at 0 K (kcal/mol): -2064.14065478
Atomization energy at 298.15 K (kcal/mol): -2077.2593579341
Atomization enthalpy at 298.15 K (kcal/mol): -2089.707253967
Atomization free energy at 298.15 K (kcal/mol): -1917.657463856