Molecule SMILES: OC1CC11COC(=O)N1
Rotational constants A, B, C (GHz): 4.16219, 1.09307, 0.9834
Dipole moment mu (Debye): 5.9639
Isotropic polarizability alpha (Bohr^3): 65.8
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.054
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 1180.0168
Zero-point vibrational energy (Hartree): 0.124548
Internal energy at 0 K (Hartree): -475.046018
Internal energy at 298.15 K (Hartree): -475.037939
Enthalpy at 298.15 K (Hartree): -475.036995
Free energy at 298.15 K (Hartree): -475.078956
Heat capacity at 298.15 K (cal/mol K): 30.299
Atomization energy at 0 K (kcal/mol): -1589.2600413411
Atomization energy at 298.15 K (kcal/mol): -1598.4103775791
Atomization enthalpy at 298.15 K (kcal/mol): -1607.300297582
Atomization free energy at 298.15 K (kcal/mol): -1479.910323001