Molecule SMILES: CCC1CC(O)C1C#N
Rotational constants A, B, C (GHz): 2.41761, 1.2045, 0.91976
Dipole moment mu (Debye): 3.6363
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.276
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 1328.7967
Zero-point vibrational energy (Hartree): 0.170456
Internal energy at 0 K (Hartree): -403.160189
Internal energy at 298.15 K (Hartree): -403.150666
Enthalpy at 298.15 K (Hartree): -403.149722
Free energy at 298.15 K (Hartree): -403.194765
Heat capacity at 298.15 K (cal/mol K): 35.088
Atomization energy at 0 K (kcal/mol): -1933.5698370781
Atomization energy at 298.15 K (kcal/mol): -1945.3695163141
Atomization enthalpy at 298.15 K (kcal/mol): -1956.631420337
Atomization free energy at 298.15 K (kcal/mol): -1799.0181022801