Molecule SMILES: OCC12CC(N1)C21CO1
Rotational constants A, B, C (GHz): 2.89904, 1.34007, 1.15659
Dipole moment mu (Debye): 1.3585
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 1110.7175
Zero-point vibrational energy (Hartree): 0.147384
Internal energy at 0 K (Hartree): -438.973943
Internal energy at 298.15 K (Hartree): -438.965771
Enthalpy at 298.15 K (Hartree): -438.964827
Free energy at 298.15 K (Hartree): -439.006945
Heat capacity at 298.15 K (cal/mol K): 31.226
Atomization energy at 0 K (kcal/mol): -1680.3655630151
Atomization energy at 298.15 K (kcal/mol): -1691.235273913
Atomization enthalpy at 298.15 K (kcal/mol): -1701.311185926
Atomization free energy at 298.15 K (kcal/mol): -1557.9410671511