Molecule SMILES: CC1=CCC2(CC12)C#C
Rotational constants A, B, C (GHz): 3.6506, 1.14374, 1.0335
Dipole moment mu (Debye): 1.0113
Isotropic polarizability alpha (Bohr^3): 89.09
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1230.7756
Zero-point vibrational energy (Hartree): 0.158532
Internal energy at 0 K (Hartree): -348.730589
Internal energy at 298.15 K (Hartree): -348.722054
Enthalpy at 298.15 K (Hartree): -348.72111
Free energy at 298.15 K (Hartree): -348.763265
Heat capacity at 298.15 K (cal/mol K): 33.618
Atomization energy at 0 K (kcal/mol): -1949.6146146991
Atomization energy at 298.15 K (kcal/mol): -1961.1469751011
Atomization enthalpy at 298.15 K (kcal/mol): -1971.815883119
Atomization free energy at 298.15 K (kcal/mol): -1821.1202242781