Molecule SMILES: CCC(=O)N1CC1C=O
Rotational constants A, B, C (GHz): 4.74447, 0.77755, 0.70288
Dipole moment mu (Debye): 4.5211
Isotropic polarizability alpha (Bohr^3): 75.96
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1597.5439
Zero-point vibrational energy (Hartree): 0.144565
Internal energy at 0 K (Hartree): -439.097655
Internal energy at 298.15 K (Hartree): -439.087864
Enthalpy at 298.15 K (Hartree): -439.086919
Free energy at 298.15 K (Hartree): -439.133748
Heat capacity at 298.15 K (cal/mol K): 33.685
Atomization energy at 0 K (kcal/mol): -1757.995956423
Atomization energy at 298.15 K (kcal/mol): -1767.84973025
Atomization enthalpy at 298.15 K (kcal/mol): -1777.925014754
Atomization free energy at 298.15 K (kcal/mol): -1637.5110908781