Molecule SMILES: OCC1CCC1(O)C#N
Rotational constants A, B, C (GHz): 2.48258, 1.14588, 1.00683
Dipole moment mu (Debye): 3.372
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.2718
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2864
Electronic spatial extent r2 (Bohr^2): 1250.2341
Zero-point vibrational energy (Hartree): 0.146216
Internal energy at 0 K (Hartree): -439.075841
Internal energy at 298.15 K (Hartree): -439.066328
Enthalpy at 298.15 K (Hartree): -439.065384
Free energy at 298.15 K (Hartree): -439.110343
Heat capacity at 298.15 K (cal/mol K): 34.566
Atomization energy at 0 K (kcal/mol): -1744.3074750971
Atomization energy at 298.15 K (kcal/mol): -1754.335696426
Atomization enthalpy at 298.15 K (kcal/mol): -1764.411608439
Atomization free energy at 298.15 K (kcal/mol): -1622.824242733