Molecule SMILES: CC1(CC#N)CO1
Rotational constants A, B, C (GHz): 5.28946, 1.81851, 1.63939
Dipole moment mu (Debye): 4.7065
Isotropic polarizability alpha (Bohr^3): 57.42
HOMO energy (Hartree): -0.2836
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 775.2959
Zero-point vibrational energy (Hartree): 0.112148
Internal energy at 0 K (Hartree): -324.574822
Internal energy at 298.15 K (Hartree): -324.567565
Enthalpy at 298.15 K (Hartree): -324.566621
Free energy at 298.15 K (Hartree): -324.606274
Heat capacity at 298.15 K (cal/mol K): 25.744
Atomization energy at 0 K (kcal/mol): -1374.628117999
Atomization energy at 298.15 K (kcal/mol): -1382.517161147
Atomization enthalpy at 298.15 K (kcal/mol): -1390.222344158
Atomization free energy at 298.15 K (kcal/mol): -1283.112205439