Molecule SMILES: CC1CC2OCC12C#N
Rotational constants A, B, C (GHz): 2.17327, 1.59587, 1.26207
Dipole moment mu (Debye): 3.328
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 1080.1546
Zero-point vibrational energy (Hartree): 0.147925
Internal energy at 0 K (Hartree): -401.931907
Internal energy at 298.15 K (Hartree): -401.923617
Enthalpy at 298.15 K (Hartree): -401.922673
Free energy at 298.15 K (Hartree): -401.965122
Heat capacity at 298.15 K (cal/mol K): 31.062
Atomization energy at 0 K (kcal/mol): -1790.6634474541
Atomization energy at 298.15 K (kcal/mol): -1801.459739799
Atomization enthalpy at 298.15 K (kcal/mol): -1811.535651812
Atomization free energy at 298.15 K (kcal/mol): -1668.628634679