Molecule SMILES: CN1CC2OC(=O)C12C
Rotational constants A, B, C (GHz): 2.489, 1.57604, 1.31802
Dipole moment mu (Debye): 4.6588
Isotropic polarizability alpha (Bohr^3): 72.11
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 1050.3248
Zero-point vibrational energy (Hartree): 0.146532
Internal energy at 0 K (Hartree): -439.078281
Internal energy at 298.15 K (Hartree): -439.0697
Enthalpy at 298.15 K (Hartree): -439.068756
Free energy at 298.15 K (Hartree): -439.111289
Heat capacity at 298.15 K (cal/mol K): 31.843
Atomization energy at 0 K (kcal/mol): -1745.838597057
Atomization energy at 298.15 K (kcal/mol): -1756.451656774
Atomization enthalpy at 298.15 K (kcal/mol): -1766.527568787
Atomization free energy at 298.15 K (kcal/mol): -1623.417866247