Molecule SMILES: CCC1(OCC1O)C#N
Rotational constants A, B, C (GHz): 2.02234, 1.42169, 1.20282
Dipole moment mu (Debye): 3.6108
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.2743
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1153.966
Zero-point vibrational energy (Hartree): 0.145856
Internal energy at 0 K (Hartree): -439.077509
Internal energy at 298.15 K (Hartree): -439.067988
Enthalpy at 298.15 K (Hartree): -439.067044
Free energy at 298.15 K (Hartree): -439.11223
Heat capacity at 298.15 K (cal/mol K): 34.133
Atomization energy at 0 K (kcal/mol): -1745.3541601091
Atomization energy at 298.15 K (kcal/mol): -1755.377361366
Atomization enthalpy at 298.15 K (kcal/mol): -1765.453273379
Atomization free energy at 298.15 K (kcal/mol): -1624.008352216