Molecule SMILES: CC1CC(CO)(N1)C#N
Rotational constants A, B, C (GHz): 2.4848, 1.27826, 1.00451
Dipole moment mu (Debye): 4.0645
Isotropic polarizability alpha (Bohr^3): 76.17
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1237.9462
Zero-point vibrational energy (Hartree): 0.158823
Internal energy at 0 K (Hartree): -419.196585
Internal energy at 298.15 K (Hartree): -419.187155
Enthalpy at 298.15 K (Hartree): -419.186211
Free energy at 298.15 K (Hartree): -419.230857
Heat capacity at 298.15 K (cal/mol K): 34.808
Atomization energy at 0 K (kcal/mol): -1807.8044832981
Atomization energy at 298.15 K (kcal/mol): -1818.7733406181
Atomization enthalpy at 298.15 K (kcal/mol): -1829.4422486361
Atomization free energy at 298.15 K (kcal/mol): -1679.4393597311