Molecule SMILES: CC(=O)C(=O)CC1CN1
Rotational constants A, B, C (GHz): 2.93169, 1.11199, 0.90186
Dipole moment mu (Debye): 1.4751
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0901
HOMO-LUMO gap (Hartree): 0.148
Electronic spatial extent r2 (Bohr^2): 1319.9194
Zero-point vibrational energy (Hartree): 0.145465
Internal energy at 0 K (Hartree): -439.087873
Internal energy at 298.15 K (Hartree): -439.078266
Enthalpy at 298.15 K (Hartree): -439.077322
Free energy at 298.15 K (Hartree): -439.123549
Heat capacity at 298.15 K (cal/mol K): 33.623
Atomization energy at 0 K (kcal/mol): -1751.8576633851
Atomization energy at 298.15 K (kcal/mol): -1761.826898868
Atomization enthalpy at 298.15 K (kcal/mol): -1771.902810881
Atomization free energy at 298.15 K (kcal/mol): -1631.1111265871