Molecule SMILES: CC1(CC#N)CCO1
Rotational constants A, B, C (GHz): 3.99716, 1.4059, 1.31965
Dipole moment mu (Debye): 5.2603
Isotropic polarizability alpha (Bohr^3): 68.14
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2885
Electronic spatial extent r2 (Bohr^2): 988.4391
Zero-point vibrational energy (Hartree): 0.141261
Internal energy at 0 K (Hartree): -363.866899
Internal energy at 298.15 K (Hartree): -363.858614
Enthalpy at 298.15 K (Hartree): -363.85767
Free energy at 298.15 K (Hartree): -363.900159
Heat capacity at 298.15 K (cal/mol K): 29.748
Atomization energy at 0 K (kcal/mol): -1653.71839333
Atomization energy at 298.15 K (kcal/mol): -1663.628642967
Atomization enthalpy at 298.15 K (kcal/mol): -1673.112186484
Atomization free energy at 298.15 K (kcal/mol): -1540.838936865