Molecule SMILES: CC1(CC1O)NCC#N
Rotational constants A, B, C (GHz): 4.24015, 0.75319, 0.71901
Dipole moment mu (Debye): 4.7497
Isotropic polarizability alpha (Bohr^3): 77.33
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 1577.5886
Zero-point vibrational energy (Hartree): 0.157366
Internal energy at 0 K (Hartree): -419.184796
Internal energy at 298.15 K (Hartree): -419.174822
Enthalpy at 298.15 K (Hartree): -419.173878
Free energy at 298.15 K (Hartree): -419.220169
Heat capacity at 298.15 K (cal/mol K): 36.127
Atomization energy at 0 K (kcal/mol): -1800.406779697
Atomization energy at 298.15 K (kcal/mol): -1811.034272121
Atomization enthalpy at 298.15 K (kcal/mol): -1821.7031801391
Atomization free energy at 298.15 K (kcal/mol): -1672.732543539