Molecule SMILES: C1CC1(CCO)C#N
Rotational constants A, B, C (GHz): 2.97947, 1.37759, 1.06302
Dipole moment mu (Debye): 3.3674
Isotropic polarizability alpha (Bohr^3): 68.95
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 1118.4135
Zero-point vibrational energy (Hartree): 0.141571
Internal energy at 0 K (Hartree): -363.86086
Internal energy at 298.15 K (Hartree): -363.852212
Enthalpy at 298.15 K (Hartree): -363.851268
Free energy at 298.15 K (Hartree): -363.8944
Heat capacity at 298.15 K (cal/mol K): 30.909
Atomization energy at 0 K (kcal/mol): -1649.9288664791
Atomization energy at 298.15 K (kcal/mol): -1659.611330349
Atomization enthalpy at 298.15 K (kcal/mol): -1669.094873866
Atomization free energy at 298.15 K (kcal/mol): -1537.2251125341