Molecule SMILES: CC1OC2(CC1C2)C#N
Rotational constants A, B, C (GHz): 3.48777, 1.2832, 1.14124
Dipole moment mu (Debye): 5.0614
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 1115.558
Zero-point vibrational energy (Hartree): 0.148492
Internal energy at 0 K (Hartree): -401.945393
Internal energy at 298.15 K (Hartree): -401.937639
Enthalpy at 298.15 K (Hartree): -401.936695
Free energy at 298.15 K (Hartree): -401.977424
Heat capacity at 298.15 K (cal/mol K): 30.546
Atomization energy at 0 K (kcal/mol): -1799.1260338281
Atomization energy at 298.15 K (kcal/mol): -1810.258670997
Atomization enthalpy at 298.15 K (kcal/mol): -1820.33458301
Atomization free energy at 298.15 K (kcal/mol): -1676.348250397