Molecule SMILES: OC12CN(C1)CC2=O
Rotational constants A, B, C (GHz): 3.08082, 2.58493, 1.78469
Dipole moment mu (Debye): 0.9879
Isotropic polarizability alpha (Bohr^3): 60.74
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 748.0984
Zero-point vibrational energy (Hartree): 0.120294
Internal energy at 0 K (Hartree): -399.777917
Internal energy at 298.15 K (Hartree): -399.771611
Enthalpy at 298.15 K (Hartree): -399.770667
Free energy at 298.15 K (Hartree): -399.808048
Heat capacity at 298.15 K (cal/mol K): 25.35
Atomization energy at 0 K (kcal/mol): -1461.548154643
Atomization energy at 298.15 K (kcal/mol): -1470.922511594
Atomization enthalpy at 298.15 K (kcal/mol): -1479.220063101
Atomization free energy at 298.15 K (kcal/mol): -1359.820160617