Molecule SMILES: CC1(CC1CCO)C#N
Rotational constants A, B, C (GHz): 3.73807, 0.73149, 0.69169
Dipole moment mu (Debye): 4.3441
Isotropic polarizability alpha (Bohr^3): 81.17
HOMO energy (Hartree): -0.2754
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 1662.6477
Zero-point vibrational energy (Hartree): 0.169441
Internal energy at 0 K (Hartree): -403.151038
Internal energy at 298.15 K (Hartree): -403.140802
Enthalpy at 298.15 K (Hartree): -403.139858
Free energy at 298.15 K (Hartree): -403.186741
Heat capacity at 298.15 K (cal/mol K): 36.526
Atomization energy at 0 K (kcal/mol): -1927.8275022191
Atomization energy at 298.15 K (kcal/mol): -1939.1797675381
Atomization enthalpy at 298.15 K (kcal/mol): -1950.441671561
Atomization free energy at 298.15 K (kcal/mol): -1793.9829700641