Molecule SMILES: OCCC1(CCO1)C#N
Rotational constants A, B, C (GHz): 2.32204, 1.17231, 0.91639
Dipole moment mu (Debye): 3.108
Isotropic polarizability alpha (Bohr^3): 72.33
HOMO energy (Hartree): -0.2728
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1312.0797
Zero-point vibrational energy (Hartree): 0.146369
Internal energy at 0 K (Hartree): -439.070086
Internal energy at 298.15 K (Hartree): -439.060556
Enthalpy at 298.15 K (Hartree): -439.059612
Free energy at 298.15 K (Hartree): -439.105354
Heat capacity at 298.15 K (cal/mol K): 33.435
Atomization energy at 0 K (kcal/mol): -1740.6961608021
Atomization energy at 298.15 K (kcal/mol): -1750.7137144781
Atomization enthalpy at 298.15 K (kcal/mol): -1760.789626491
Atomization free energy at 298.15 K (kcal/mol): -1619.693600332