Molecule SMILES: CC1=CC(C)(CC1)C#C
Rotational constants A, B, C (GHz): 2.88567, 1.0977, 1.03547
Dipole moment mu (Debye): 1.073
Isotropic polarizability alpha (Bohr^3): 91.85
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1311.3368
Zero-point vibrational energy (Hartree): 0.180821
Internal energy at 0 K (Hartree): -349.947328
Internal energy at 298.15 K (Hartree): -349.937659
Enthalpy at 298.15 K (Hartree): -349.936715
Free energy at 298.15 K (Hartree): -349.981339
Heat capacity at 298.15 K (cal/mol K): 37.011
Atomization energy at 0 K (kcal/mol): -2085.2776679361
Atomization energy at 298.15 K (kcal/mol): -2097.8755386201
Atomization enthalpy at 298.15 K (kcal/mol): -2109.730438648
Atomization free energy at 298.15 K (kcal/mol): -1944.2500402581