Molecule SMILES: O=CN1CC11COC1=O
Rotational constants A, B, C (GHz): 3.18438, 1.27367, 1.05728
Dipole moment mu (Debye): 4.1983
Isotropic polarizability alpha (Bohr^3): 64.39
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1098.1867
Zero-point vibrational energy (Hartree): 0.100142
Internal energy at 0 K (Hartree): -473.82791
Internal energy at 298.15 K (Hartree): -473.820098
Enthalpy at 298.15 K (Hartree): -473.819154
Free energy at 298.15 K (Hartree): -473.860895
Heat capacity at 298.15 K (cal/mol K): 27.655
Atomization energy at 0 K (kcal/mol): -1452.737928283
Atomization energy at 298.15 K (kcal/mol): -1460.278703936
Atomization enthalpy at 298.15 K (kcal/mol): -1467.982631929
Atomization free energy at 298.15 K (kcal/mol): -1356.7886646381