Molecule SMILES: OCCC1CC1(O)C#N
Rotational constants A, B, C (GHz): 4.11577, 0.73123, 0.70022
Dipole moment mu (Debye): 4.1751
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.2731
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2884
Electronic spatial extent r2 (Bohr^2): 1609.9376
Zero-point vibrational energy (Hartree): 0.145547
Internal energy at 0 K (Hartree): -439.071573
Internal energy at 298.15 K (Hartree): -439.06167
Enthalpy at 298.15 K (Hartree): -439.060726
Free energy at 298.15 K (Hartree): -439.106976
Heat capacity at 298.15 K (cal/mol K): 35.306
Atomization energy at 0 K (kcal/mol): -1741.6292666851
Atomization energy at 298.15 K (kcal/mol): -1751.4127595041
Atomization enthalpy at 298.15 K (kcal/mol): -1761.488671517
Atomization free energy at 298.15 K (kcal/mol): -1620.71141993