Molecule SMILES: CC1CC(CC#N)CO1
Rotational constants A, B, C (GHz): 4.92605, 0.80996, 0.7313
Dipole moment mu (Debye): 4.2166
Isotropic polarizability alpha (Bohr^3): 79.68
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.283
Electronic spatial extent r2 (Bohr^2): 1543.0878
Zero-point vibrational energy (Hartree): 0.171277
Internal energy at 0 K (Hartree): -403.179206
Internal energy at 298.15 K (Hartree): -403.169909
Enthalpy at 298.15 K (Hartree): -403.168965
Free energy at 298.15 K (Hartree): -403.214507
Heat capacity at 298.15 K (cal/mol K): 33.415
Atomization energy at 0 K (kcal/mol): -1945.5031757311
Atomization energy at 298.15 K (kcal/mol): -1957.4446720011
Atomization enthalpy at 298.15 K (kcal/mol): -1968.706576024
Atomization free energy at 298.15 K (kcal/mol): -1811.4063849581