Molecule SMILES: OCC1(CCC1O)C#N
Rotational constants A, B, C (GHz): 2.02006, 1.35786, 1.20424
Dipole moment mu (Debye): 3.7845
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.2734
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.295
Electronic spatial extent r2 (Bohr^2): 1151.8878
Zero-point vibrational energy (Hartree): 0.14697
Internal energy at 0 K (Hartree): -439.080031
Internal energy at 298.15 K (Hartree): -439.070741
Enthalpy at 298.15 K (Hartree): -439.069797
Free energy at 298.15 K (Hartree): -439.114055
Heat capacity at 298.15 K (cal/mol K): 34.208
Atomization energy at 0 K (kcal/mol): -1746.9367378071
Atomization energy at 298.15 K (kcal/mol): -1757.104893643
Atomization enthalpy at 298.15 K (kcal/mol): -1767.180805656
Atomization free energy at 298.15 K (kcal/mol): -1625.1535561411