Molecule SMILES: CCC(=O)C12CN(C1)C2
Rotational constants A, B, C (GHz): 3.74246, 1.03012, 0.93028
Dipole moment mu (Debye): 2.2453
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 1337.7439
Zero-point vibrational energy (Hartree): 0.170424
Internal energy at 0 K (Hartree): -403.086868
Internal energy at 298.15 K (Hartree): -403.077885
Enthalpy at 298.15 K (Hartree): -403.076941
Free energy at 298.15 K (Hartree): -403.122918
Heat capacity at 298.15 K (cal/mol K): 32.696
Atomization energy at 0 K (kcal/mol): -1887.560249689
Atomization energy at 298.15 K (kcal/mol): -1899.698783785
Atomization enthalpy at 298.15 K (kcal/mol): -1910.960687808
Atomization free energy at 298.15 K (kcal/mol): -1753.9334631571