Molecule SMILES: CC12OC1(C#N)C1CC21
Rotational constants A, B, C (GHz): 2.47233, 1.67265, 1.31324
Dipole moment mu (Debye): 4.5701
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2694
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1008.1891
Zero-point vibrational energy (Hartree): 0.123487
Internal energy at 0 K (Hartree): -400.710421
Internal energy at 298.15 K (Hartree): -400.702604
Enthalpy at 298.15 K (Hartree): -400.701659
Free energy at 298.15 K (Hartree): -400.742623
Heat capacity at 298.15 K (cal/mol K): 29.902
Atomization energy at 0 K (kcal/mol): -1652.021608994
Atomization energy at 298.15 K (kcal/mol): -1661.337607608
Atomization enthalpy at 298.15 K (kcal/mol): -1670.226900102
Atomization free energy at 298.15 K (kcal/mol): -1542.722091374