Molecule SMILES: OCCC1(CC#N)CO1
Rotational constants A, B, C (GHz): 2.10583, 1.52254, 1.05101
Dipole moment mu (Debye): 4.0777
Isotropic polarizability alpha (Bohr^3): 71.65
HOMO energy (Hartree): -0.2696
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 1167.361
Zero-point vibrational energy (Hartree): 0.146052
Internal energy at 0 K (Hartree): -439.072916
Internal energy at 298.15 K (Hartree): -439.063428
Enthalpy at 298.15 K (Hartree): -439.062484
Free energy at 298.15 K (Hartree): -439.107684
Heat capacity at 298.15 K (cal/mol K): 34.007
Atomization energy at 0 K (kcal/mol): -1742.4720112721
Atomization energy at 298.15 K (kcal/mol): -1752.5159203261
Atomization enthalpy at 298.15 K (kcal/mol): -1762.591832339
Atomization free energy at 298.15 K (kcal/mol): -1621.155696302