Molecule SMILES: CC1CC(O1)C#N
Rotational constants A, B, C (GHz): 8.46064, 1.57516, 1.48102
Dipole moment mu (Debye): 4.4437
Isotropic polarizability alpha (Bohr^3): 58.19
HOMO energy (Hartree): -0.2781
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 823.6716
Zero-point vibrational energy (Hartree): 0.113284
Internal energy at 0 K (Hartree): -324.573632
Internal energy at 298.15 K (Hartree): -324.566693
Enthalpy at 298.15 K (Hartree): -324.565749
Free energy at 298.15 K (Hartree): -324.604927
Heat capacity at 298.15 K (cal/mol K): 24.444
Atomization energy at 0 K (kcal/mol): -1373.881382289
Atomization energy at 298.15 K (kcal/mol): -1381.969973299
Atomization enthalpy at 298.15 K (kcal/mol): -1389.67515631
Atomization free energy at 298.15 K (kcal/mol): -1282.266950816