Molecule SMILES: CC1OC2CC1C2C#N
Rotational constants A, B, C (GHz): 3.44778, 1.246, 1.12223
Dipole moment mu (Debye): 3.5185
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 1127.8014
Zero-point vibrational energy (Hartree): 0.148953
Internal energy at 0 K (Hartree): -401.945709
Internal energy at 298.15 K (Hartree): -401.938025
Enthalpy at 298.15 K (Hartree): -401.93708
Free energy at 298.15 K (Hartree): -401.977743
Heat capacity at 298.15 K (cal/mol K): 30.076
Atomization energy at 0 K (kcal/mol): -1799.3243266721
Atomization energy at 298.15 K (kcal/mol): -1810.500889471
Atomization enthalpy at 298.15 K (kcal/mol): -1820.576173975
Atomization free energy at 298.15 K (kcal/mol): -1676.548425768