Molecule SMILES: CC(=O)CN1CC1C=O
Rotational constants A, B, C (GHz): 3.83537, 0.77734, 0.71752
Dipole moment mu (Debye): 2.194
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1567.346
Zero-point vibrational energy (Hartree): 0.144008
Internal energy at 0 K (Hartree): -439.074656
Internal energy at 298.15 K (Hartree): -439.06493
Enthalpy at 298.15 K (Hartree): -439.063986
Free energy at 298.15 K (Hartree): -439.110783
Heat capacity at 298.15 K (cal/mol K): 33.798
Atomization energy at 0 K (kcal/mol): -1743.563876932
Atomization energy at 298.15 K (kcal/mol): -1753.458438844
Atomization enthalpy at 298.15 K (kcal/mol): -1763.534350857
Atomization free energy at 298.15 K (kcal/mol): -1623.100346693