Molecule SMILES: CC1CCN1C=O
Rotational constants A, B, C (GHz): 4.68936, 2.03885, 1.53341
Dipole moment mu (Debye): 4.2351
Isotropic polarizability alpha (Bohr^3): 62.93
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 810.2092
Zero-point vibrational energy (Hartree): 0.136931
Internal energy at 0 K (Hartree): -325.793131
Internal energy at 298.15 K (Hartree): -325.78578
Enthalpy at 298.15 K (Hartree): -325.784836
Free energy at 298.15 K (Hartree): -325.825029
Heat capacity at 298.15 K (cal/mol K): 25.765
Atomization energy at 0 K (kcal/mol): -1511.2763603661
Atomization energy at 298.15 K (kcal/mol): -1520.883523156
Atomization enthalpy at 298.15 K (kcal/mol): -1529.774698177
Atomization free energy at 298.15 K (kcal/mol): -1406.669355048