Molecule SMILES: CC(O)C1(CN1)C(C)=O
Rotational constants A, B, C (GHz): 2.11497, 1.50444, 1.16455
Dipole moment mu (Debye): 3.0792
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1168.7469
Zero-point vibrational energy (Hartree): 0.168804
Internal energy at 0 K (Hartree): -440.281551
Internal energy at 298.15 K (Hartree): -440.271703
Enthalpy at 298.15 K (Hartree): -440.270759
Free energy at 298.15 K (Hartree): -440.316138
Heat capacity at 298.15 K (cal/mol K): 36.64
Atomization energy at 0 K (kcal/mol): -1873.049731573
Atomization energy at 298.15 K (kcal/mol): -1884.644842875
Atomization enthalpy at 298.15 K (kcal/mol): -1895.906746898
Atomization free energy at 298.15 K (kcal/mol): -1738.2488757021