Molecule SMILES: OC1CNC11COC1=O
Rotational constants A, B, C (GHz): 2.69997, 1.4449, 1.20923
Dipole moment mu (Debye): 3.4226
Isotropic polarizability alpha (Bohr^3): 64.6
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 1048.4928
Zero-point vibrational energy (Hartree): 0.124846
Internal energy at 0 K (Hartree): -475.011834
Internal energy at 298.15 K (Hartree): -475.003824
Enthalpy at 298.15 K (Hartree): -475.002879
Free energy at 298.15 K (Hartree): -475.044821
Heat capacity at 298.15 K (cal/mol K): 29.548
Atomization energy at 0 K (kcal/mol): -1567.8092736851
Atomization energy at 298.15 K (kcal/mol): -1577.002908044
Atomization enthalpy at 298.15 K (kcal/mol): -1585.892200538
Atomization free energy at 298.15 K (kcal/mol): -1458.490303286