Molecule SMILES: O=C1OC2CC(C#N)C12
Rotational constants A, B, C (GHz): 2.5126, 1.70323, 1.20294
Dipole moment mu (Debye): 6.4397
Isotropic polarizability alpha (Bohr^3): 65.24
HOMO energy (Hartree): -0.2909
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 992.6573
Zero-point vibrational energy (Hartree): 0.101886
Internal energy at 0 K (Hartree): -436.702956
Internal energy at 298.15 K (Hartree): -436.695763
Enthalpy at 298.15 K (Hartree): -436.694818
Free energy at 298.15 K (Hartree): -436.73521
Heat capacity at 298.15 K (cal/mol K): 26.535
Atomization energy at 0 K (kcal/mol): -1511.00402146
Atomization energy at 298.15 K (kcal/mol): -1518.933852693
Atomization enthalpy at 298.15 K (kcal/mol): -1526.637153177
Atomization free energy at 298.15 K (kcal/mol): -1414.852072408