Molecule SMILES: OCC1(C#N)C2CCC12
Rotational constants A, B, C (GHz): 2.4804, 1.45037, 1.09871
Dipole moment mu (Debye): 3.6175
Isotropic polarizability alpha (Bohr^3): 76.62
HOMO energy (Hartree): -0.2712
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2937
Electronic spatial extent r2 (Bohr^2): 1135.8726
Zero-point vibrational energy (Hartree): 0.148116
Internal energy at 0 K (Hartree): -401.925006
Internal energy at 298.15 K (Hartree): -401.916472
Enthalpy at 298.15 K (Hartree): -401.915528
Free energy at 298.15 K (Hartree): -401.958487
Heat capacity at 298.15 K (cal/mol K): 31.971
Atomization energy at 0 K (kcal/mol): -1786.333007845
Atomization energy at 298.15 K (kcal/mol): -1796.976187994
Atomization enthalpy at 298.15 K (kcal/mol): -1807.052100007
Atomization free energy at 298.15 K (kcal/mol): -1664.4651124641