Molecule SMILES: OC1C2C(=O)CC12C#N
Rotational constants A, B, C (GHz): 2.72291, 1.36712, 1.08546
Dipole moment mu (Debye): 3.1302
Isotropic polarizability alpha (Bohr^3): 68.74
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): -0.0438
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1080.8604
Zero-point vibrational energy (Hartree): 0.099931
Internal energy at 0 K (Hartree): -436.681239
Internal energy at 298.15 K (Hartree): -436.673319
Enthalpy at 298.15 K (Hartree): -436.672375
Free energy at 298.15 K (Hartree): -436.713838
Heat capacity at 298.15 K (cal/mol K): 29.398
Atomization energy at 0 K (kcal/mol): -1497.3764085071
Atomization energy at 298.15 K (kcal/mol): -1504.850040697
Atomization enthalpy at 298.15 K (kcal/mol): -1512.55396869
Atomization free energy at 298.15 K (kcal/mol): -1401.4409500601