Molecule SMILES: OC1(COC1=O)C#N
Rotational constants A, B, C (GHz): 3.03408, 1.81296, 1.68522
Dipole moment mu (Debye): 2.92
Isotropic polarizability alpha (Bohr^3): 51.59
HOMO energy (Hartree): -0.2951
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 797.8837
Zero-point vibrational energy (Hartree): 0.0711
Internal energy at 0 K (Hartree): -434.551438
Internal energy at 298.15 K (Hartree): -434.544189
Enthalpy at 298.15 K (Hartree): -434.543245
Free energy at 298.15 K (Hartree): -434.583202
Heat capacity at 298.15 K (cal/mol K): 25.118
Atomization energy at 0 K (kcal/mol): -1183.4399308971
Atomization energy at 298.15 K (kcal/mol): -1188.667708376
Atomization enthalpy at 298.15 K (kcal/mol): -1194.5932758631
Atomization free energy at 298.15 K (kcal/mol): -1109.2225589401