Molecule SMILES: CC1(CC1CC#C)C#N
Rotational constants A, B, C (GHz): 3.67733, 0.84752, 0.7786
Dipole moment mu (Debye): 3.9022
Isotropic polarizability alpha (Bohr^3): 83.63
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 1479.8454
Zero-point vibrational energy (Hartree): 0.14545
Internal energy at 0 K (Hartree): -364.78541
Internal energy at 298.15 K (Hartree): -364.775746
Enthalpy at 298.15 K (Hartree): -364.774802
Free energy at 298.15 K (Hartree): -364.820267
Heat capacity at 298.15 K (cal/mol K): 35.221
Atomization energy at 0 K (kcal/mol): -1835.4111142441
Atomization energy at 298.15 K (kcal/mol): -1845.3458367321
Atomization enthalpy at 298.15 K (kcal/mol): -1855.421748745
Atomization free energy at 298.15 K (kcal/mol): -1714.6626949191