Molecule SMILES: C1CC1(CO)C#N
Rotational constants A, B, C (GHz): 3.0054, 2.78965, 1.7256
Dipole moment mu (Debye): 3.2324
Isotropic polarizability alpha (Bohr^3): 58.1
HOMO energy (Hartree): -0.2839
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 738.4787
Zero-point vibrational energy (Hartree): 0.113308
Internal energy at 0 K (Hartree): -324.57348
Internal energy at 298.15 K (Hartree): -324.566253
Enthalpy at 298.15 K (Hartree): -324.565309
Free energy at 298.15 K (Hartree): -324.604808
Heat capacity at 298.15 K (cal/mol K): 25.873
Atomization energy at 0 K (kcal/mol): -1373.7860009211
Atomization energy at 298.15 K (kcal/mol): -1381.693869339
Atomization enthalpy at 298.15 K (kcal/mol): -1389.39905235
Atomization free energy at 298.15 K (kcal/mol): -1282.192277245