Molecule SMILES: N=C1OCC2CC1C2=O
Rotational constants A, B, C (GHz): 2.55761, 1.69867, 1.43255
Dipole moment mu (Debye): 3.8544
Isotropic polarizability alpha (Bohr^3): 70.79
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 956.7364
Zero-point vibrational energy (Hartree): 0.126181
Internal energy at 0 K (Hartree): -437.901565
Internal energy at 298.15 K (Hartree): -437.894424
Enthalpy at 298.15 K (Hartree): -437.89348
Free energy at 298.15 K (Hartree): -437.933351
Heat capacity at 298.15 K (cal/mol K): 27.552
Atomization energy at 0 K (kcal/mol): -1635.290336527
Atomization energy at 298.15 K (kcal/mol): -1645.029903716
Atomization enthalpy at 298.15 K (kcal/mol): -1653.919823719
Atomization free energy at 298.15 K (kcal/mol): -1525.473751491