Molecule SMILES: CC1CC1OCC#N
Rotational constants A, B, C (GHz): 3.95643, 1.24918, 1.14506
Dipole moment mu (Debye): 3.1681
Isotropic polarizability alpha (Bohr^3): 68.73
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1093.8218
Zero-point vibrational energy (Hartree): 0.140951
Internal energy at 0 K (Hartree): -363.847715
Internal energy at 298.15 K (Hartree): -363.839187
Enthalpy at 298.15 K (Hartree): -363.838242
Free energy at 298.15 K (Hartree): -363.881454
Heat capacity at 298.15 K (cal/mol K): 30.295
Atomization energy at 0 K (kcal/mol): -1641.680260674
Atomization energy at 298.15 K (kcal/mol): -1651.438025624
Atomization enthalpy at 298.15 K (kcal/mol): -1660.920941632
Atomization free energy at 298.15 K (kcal/mol): -1529.1013810201