Molecule SMILES: CC1=CC2CC1(C2)C#C
Rotational constants A, B, C (GHz): 2.46708, 1.71568, 1.20543
Dipole moment mu (Debye): 0.4205
Isotropic polarizability alpha (Bohr^3): 87.61
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1080.2854
Zero-point vibrational energy (Hartree): 0.158861
Internal energy at 0 K (Hartree): -348.69843
Internal energy at 298.15 K (Hartree): -348.690224
Enthalpy at 298.15 K (Hartree): -348.68928
Free energy at 298.15 K (Hartree): -348.730747
Heat capacity at 298.15 K (cal/mol K): 32.851
Atomization energy at 0 K (kcal/mol): -1929.434552768
Atomization energy at 298.15 K (kcal/mol): -1941.1733636311
Atomization enthalpy at 298.15 K (kcal/mol): -1951.842271649
Atomization free energy at 298.15 K (kcal/mol): -1800.7148866161