Molecule SMILES: CC12CCC1(CC2)C#C
Rotational constants A, B, C (GHz): 2.23018, 1.47329, 1.42503
Dipole moment mu (Debye): 0.7532
Isotropic polarizability alpha (Bohr^3): 88.9
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.041
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1106.8115
Zero-point vibrational energy (Hartree): 0.181355
Internal energy at 0 K (Hartree): -349.908461
Internal energy at 298.15 K (Hartree): -349.89933
Enthalpy at 298.15 K (Hartree): -349.898386
Free energy at 298.15 K (Hartree): -349.942543
Heat capacity at 298.15 K (cal/mol K): 35.472
Atomization energy at 0 K (kcal/mol): -2060.888275633
Atomization energy at 298.15 K (kcal/mol): -2073.8237461591
Atomization enthalpy at 298.15 K (kcal/mol): -2085.678646187
Atomization free energy at 298.15 K (kcal/mol): -1919.9052010941