Molecule SMILES: OC12CN(C1)C2CC=O
Rotational constants A, B, C (GHz): 3.11238, 1.09828, 0.95431
Dipole moment mu (Debye): 3.0219
Isotropic polarizability alpha (Bohr^3): 73.41
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1255.7388
Zero-point vibrational energy (Hartree): 0.146391
Internal energy at 0 K (Hartree): -439.009077
Internal energy at 298.15 K (Hartree): -439.000518
Enthalpy at 298.15 K (Hartree): -438.999573
Free energy at 298.15 K (Hartree): -439.043283
Heat capacity at 298.15 K (cal/mol K): 31.707
Atomization energy at 0 K (kcal/mol): -1702.412464221
Atomization energy at 298.15 K (kcal/mol): -1713.0393291361
Atomization enthalpy at 298.15 K (kcal/mol): -1723.11461364
Atomization free energy at 298.15 K (kcal/mol): -1580.743489193