Molecule SMILES: CC(=O)C(=O)CN1CC1
Rotational constants A, B, C (GHz): 3.08541, 0.99951, 0.88604
Dipole moment mu (Debye): 1.3671
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0793
HOMO-LUMO gap (Hartree): 0.1566
Electronic spatial extent r2 (Bohr^2): 1376.2323
Zero-point vibrational energy (Hartree): 0.144549
Internal energy at 0 K (Hartree): -439.075847
Internal energy at 298.15 K (Hartree): -439.066059
Enthalpy at 298.15 K (Hartree): -439.065115
Free energy at 298.15 K (Hartree): -439.112554
Heat capacity at 298.15 K (cal/mol K): 33.703
Atomization energy at 0 K (kcal/mol): -1744.3112401511
Atomization energy at 298.15 K (kcal/mol): -1754.166896505
Atomization enthalpy at 298.15 K (kcal/mol): -1764.242808518
Atomization free energy at 298.15 K (kcal/mol): -1624.211665132