Molecule SMILES: OC(C#N)C1CCCO1
Rotational constants A, B, C (GHz): 2.90623, 1.2029, 0.92695
Dipole moment mu (Debye): 4.6474
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1252.4278
Zero-point vibrational energy (Hartree): 0.148008
Internal energy at 0 K (Hartree): -439.09685
Internal energy at 298.15 K (Hartree): -439.087967
Enthalpy at 298.15 K (Hartree): -439.087023
Free energy at 298.15 K (Hartree): -439.131227
Heat capacity at 298.15 K (cal/mol K): 32.076
Atomization energy at 0 K (kcal/mol): -1757.4908116781
Atomization energy at 298.15 K (kcal/mol): -1767.9143636771
Atomization enthalpy at 298.15 K (kcal/mol): -1777.99027569
Atomization free energy at 298.15 K (kcal/mol): -1635.929140689