Molecule SMILES: CC1C(C)C1C#CC#N
Rotational constants A, B, C (GHz): 3.13665, 0.80693, 0.7631
Dipole moment mu (Debye): 5.8385
Isotropic polarizability alpha (Bohr^3): 93.15
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1552.3969
Zero-point vibrational energy (Hartree): 0.146485
Internal energy at 0 K (Hartree): -364.800875
Internal energy at 298.15 K (Hartree): -364.791208
Enthalpy at 298.15 K (Hartree): -364.790263
Free energy at 298.15 K (Hartree): -364.835901
Heat capacity at 298.15 K (cal/mol K): 34.537
Atomization energy at 0 K (kcal/mol): -1845.1155409291
Atomization energy at 298.15 K (kcal/mol): -1855.0483808901
Atomization enthalpy at 298.15 K (kcal/mol): -1865.123665394
Atomization free energy at 298.15 K (kcal/mol): -1724.4731706251