Molecule SMILES: CCC(=O)C1(CO)CN1
Rotational constants A, B, C (GHz): 2.22743, 1.29526, 0.95449
Dipole moment mu (Debye): 1.7017
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1305.4459
Zero-point vibrational energy (Hartree): 0.169684
Internal energy at 0 K (Hartree): -440.280731
Internal energy at 298.15 K (Hartree): -440.270836
Enthalpy at 298.15 K (Hartree): -440.269892
Free energy at 298.15 K (Hartree): -440.315901
Heat capacity at 298.15 K (cal/mol K): 35.878
Atomization energy at 0 K (kcal/mol): -1872.5351741931
Atomization energy at 298.15 K (kcal/mol): -1884.100792572
Atomization enthalpy at 298.15 K (kcal/mol): -1895.3626965951
Atomization free energy at 298.15 K (kcal/mol): -1738.100156069