Molecule SMILES: COC1(CCCO1)C#N
Rotational constants A, B, C (GHz): 2.36491, 1.49312, 1.19703
Dipole moment mu (Debye): 3.9777
Isotropic polarizability alpha (Bohr^3): 72.21
HOMO energy (Hartree): -0.2841
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 1114.4228
Zero-point vibrational energy (Hartree): 0.147287
Internal energy at 0 K (Hartree): -439.098711
Internal energy at 298.15 K (Hartree): -439.08976
Enthalpy at 298.15 K (Hartree): -439.088816
Free energy at 298.15 K (Hartree): -439.133054
Heat capacity at 298.15 K (cal/mol K): 32.217
Atomization energy at 0 K (kcal/mol): -1758.6586059271
Atomization energy at 298.15 K (kcal/mol): -1769.039487314
Atomization enthalpy at 298.15 K (kcal/mol): -1779.115399327
Atomization free energy at 298.15 K (kcal/mol): -1637.0755996321