Molecule SMILES: CC(OCC#N)C1CC1
Rotational constants A, B, C (GHz): 2.35148, 1.07295, 0.86331
Dipole moment mu (Debye): 3.2777
Isotropic polarizability alpha (Bohr^3): 79.41
HOMO energy (Hartree): -0.2794
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 1410.7188
Zero-point vibrational energy (Hartree): 0.1692
Internal energy at 0 K (Hartree): -403.138817
Internal energy at 298.15 K (Hartree): -403.128935
Enthalpy at 298.15 K (Hartree): -403.127991
Free energy at 298.15 K (Hartree): -403.175022
Heat capacity at 298.15 K (cal/mol K): 35.349
Atomization energy at 0 K (kcal/mol): -1920.1587147301
Atomization energy at 298.15 K (kcal/mol): -1931.733118235
Atomization enthalpy at 298.15 K (kcal/mol): -1942.995022258
Atomization free energy at 298.15 K (kcal/mol): -1786.629192093