Molecule SMILES: C1CC1CCNC=O
Rotational constants A, B, C (GHz): 6.58764, 0.77797, 0.75589
Dipole moment mu (Debye): 3.6172
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.283
Electronic spatial extent r2 (Bohr^2): 1515.1781
Zero-point vibrational energy (Hartree): 0.165667
Internal energy at 0 K (Hartree): -365.077445
Internal energy at 298.15 K (Hartree): -365.068595
Enthalpy at 298.15 K (Hartree): -365.067651
Free energy at 298.15 K (Hartree): -365.112451
Heat capacity at 298.15 K (cal/mol K): 31.268
Atomization energy at 0 K (kcal/mol): -1785.49528333
Atomization energy at 298.15 K (kcal/mol): -1796.8280958701
Atomization enthalpy at 298.15 K (kcal/mol): -1807.497631397
Atomization free energy at 298.15 K (kcal/mol): -1660.340495807