Molecule SMILES: OC1C(O)C1CCC#N
Rotational constants A, B, C (GHz): 3.38448, 0.80883, 0.77475
Dipole moment mu (Debye): 6.0694
Isotropic polarizability alpha (Bohr^3): 72.67
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 1495.3238
Zero-point vibrational energy (Hartree): 0.146572
Internal energy at 0 K (Hartree): -439.072944
Internal energy at 298.15 K (Hartree): -439.063465
Enthalpy at 298.15 K (Hartree): -439.062521
Free energy at 298.15 K (Hartree): -439.108027
Heat capacity at 298.15 K (cal/mol K): 34.284
Atomization energy at 0 K (kcal/mol): -1742.4895815241
Atomization energy at 298.15 K (kcal/mol): -1752.5391381591
Atomization enthalpy at 298.15 K (kcal/mol): -1762.615050172
Atomization free energy at 298.15 K (kcal/mol): -1621.370931889