Molecule SMILES: OC1CCC11NCC1=O
Rotational constants A, B, C (GHz): 2.63293, 1.46985, 1.20736
Dipole moment mu (Debye): 1.9626
Isotropic polarizability alpha (Bohr^3): 72.77
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1081.5313
Zero-point vibrational energy (Hartree): 0.146932
Internal energy at 0 K (Hartree): -439.05768
Internal energy at 298.15 K (Hartree): -439.049135
Enthalpy at 298.15 K (Hartree): -439.048191
Free energy at 298.15 K (Hartree): -439.090893
Heat capacity at 298.15 K (cal/mol K): 32.168
Atomization energy at 0 K (kcal/mol): -1732.911284148
Atomization energy at 298.15 K (kcal/mol): -1743.546934189
Atomization enthalpy at 298.15 K (kcal/mol): -1753.622846202
Atomization free energy at 298.15 K (kcal/mol): -1610.619192683