Molecule SMILES: OCC(O)C1CC1C#N
Rotational constants A, B, C (GHz): 2.78118, 0.9898, 0.8499
Dipole moment mu (Debye): 5.3105
Isotropic polarizability alpha (Bohr^3): 73.03
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2901
Electronic spatial extent r2 (Bohr^2): 1377.0671
Zero-point vibrational energy (Hartree): 0.146761
Internal energy at 0 K (Hartree): -439.076177
Internal energy at 298.15 K (Hartree): -439.066752
Enthalpy at 298.15 K (Hartree): -439.065808
Free energy at 298.15 K (Hartree): -439.11103
Heat capacity at 298.15 K (cal/mol K): 34.248
Atomization energy at 0 K (kcal/mol): -1744.518318121
Atomization energy at 298.15 K (kcal/mol): -1754.6017602421
Atomization enthalpy at 298.15 K (kcal/mol): -1764.677672255
Atomization free energy at 298.15 K (kcal/mol): -1623.2553414161