Molecule SMILES: CCC1OCC=C1C#N
Rotational constants A, B, C (GHz): 2.12564, 1.4401, 0.9029
Dipole moment mu (Debye): 3.1961
Isotropic polarizability alpha (Bohr^3): 81.19
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0505
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 1280.8123
Zero-point vibrational energy (Hartree): 0.147496
Internal energy at 0 K (Hartree): -401.976086
Internal energy at 298.15 K (Hartree): -401.967183
Enthalpy at 298.15 K (Hartree): -401.966239
Free energy at 298.15 K (Hartree): -402.01039
Heat capacity at 298.15 K (cal/mol K): 31.962
Atomization energy at 0 K (kcal/mol): -1818.3861675651
Atomization energy at 298.15 K (kcal/mol): -1828.797796893
Atomization enthalpy at 298.15 K (kcal/mol): -1838.873708906
Atomization free energy at 298.15 K (kcal/mol): -1697.034712091