Molecule SMILES: CC1CC=CC(O1)C#N
Rotational constants A, B, C (GHz): 2.44145, 1.44439, 1.05861
Dipole moment mu (Debye): 3.9711
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 1168.9697
Zero-point vibrational energy (Hartree): 0.148112
Internal energy at 0 K (Hartree): -401.971314
Internal energy at 298.15 K (Hartree): -401.962903
Enthalpy at 298.15 K (Hartree): -401.961959
Free energy at 298.15 K (Hartree): -402.004427
Heat capacity at 298.15 K (cal/mol K): 31.658
Atomization energy at 0 K (kcal/mol): -1815.3916946171
Atomization energy at 298.15 K (kcal/mol): -1826.1120583731
Atomization enthalpy at 298.15 K (kcal/mol): -1836.187970386
Atomization free energy at 298.15 K (kcal/mol): -1693.2928759241