Molecule SMILES: CC(=O)Cc1cnco1
Rotational constants A, B, C (GHz): 4.94587, 0.94416, 0.80152
Dipole moment mu (Debye): 4.1816
Isotropic polarizability alpha (Bohr^3): 70.67
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1371.8066
Zero-point vibrational energy (Hartree): 0.123404
Internal energy at 0 K (Hartree): -437.938078
Internal energy at 298.15 K (Hartree): -437.9295
Enthalpy at 298.15 K (Hartree): -437.928556
Free energy at 298.15 K (Hartree): -437.973352
Heat capacity at 298.15 K (cal/mol K): 29.728
Atomization energy at 0 K (kcal/mol): -1658.2025726441
Atomization energy at 298.15 K (kcal/mol): -1667.0404094001
Atomization enthalpy at 298.15 K (kcal/mol): -1675.930329403
Atomization free energy at 298.15 K (kcal/mol): -1550.5747390001