Molecule SMILES: CC1(CC(=O)CN1)C=O
Rotational constants A, B, C (GHz): 2.45467, 1.3319, 1.17234
Dipole moment mu (Debye): 3.953
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.1982
Electronic spatial extent r2 (Bohr^2): 1133.516
Zero-point vibrational energy (Hartree): 0.146107
Internal energy at 0 K (Hartree): -439.115704
Internal energy at 298.15 K (Hartree): -439.106816
Enthalpy at 298.15 K (Hartree): -439.105872
Free energy at 298.15 K (Hartree): -439.149902
Heat capacity at 298.15 K (cal/mol K): 32.805
Atomization energy at 0 K (kcal/mol): -1769.3218663641
Atomization energy at 298.15 K (kcal/mol): -1779.742280818
Atomization enthalpy at 298.15 K (kcal/mol): -1789.818192831
Atomization free energy at 298.15 K (kcal/mol): -1647.647871264