Molecule SMILES: OC1C2CN2CC1=O
Rotational constants A, B, C (GHz): 3.17978, 2.34175, 1.59924
Dipole moment mu (Debye): 0.9794
Isotropic polarizability alpha (Bohr^3): 60.09
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.041
HOMO-LUMO gap (Hartree): 0.2005
Electronic spatial extent r2 (Bohr^2): 792.1629
Zero-point vibrational energy (Hartree): 0.119374
Internal energy at 0 K (Hartree): -399.78676
Internal energy at 298.15 K (Hartree): -399.77995
Enthalpy at 298.15 K (Hartree): -399.779006
Free energy at 298.15 K (Hartree): -399.817771
Heat capacity at 298.15 K (cal/mol K): 26.088
Atomization energy at 0 K (kcal/mol): -1467.09721673
Atomization energy at 298.15 K (kcal/mol): -1476.155309145
Atomization enthalpy at 298.15 K (kcal/mol): -1484.452860652
Atomization free energy at 298.15 K (kcal/mol): -1365.9214306241