Molecule SMILES: N=C1OCC2CC(=O)C12
Rotational constants A, B, C (GHz): 2.52396, 1.78237, 1.18418
Dipole moment mu (Debye): 4.8309
Isotropic polarizability alpha (Bohr^3): 70.57
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1015.2529
Zero-point vibrational energy (Hartree): 0.125313
Internal energy at 0 K (Hartree): -437.909719
Internal energy at 298.15 K (Hartree): -437.902353
Enthalpy at 298.15 K (Hartree): -437.901409
Free energy at 298.15 K (Hartree): -437.942232
Heat capacity at 298.15 K (cal/mol K): 27.896
Atomization energy at 0 K (kcal/mol): -1640.407044913
Atomization energy at 298.15 K (kcal/mol): -1650.005422577
Atomization enthalpy at 298.15 K (kcal/mol): -1658.89534258
Atomization free energy at 298.15 K (kcal/mol): -1531.04665892