Molecule SMILES: CC1(CC2(C1)CC2)C#C
Rotational constants A, B, C (GHz): 3.50171, 1.06907, 0.96164
Dipole moment mu (Debye): 0.6655
Isotropic polarizability alpha (Bohr^3): 89.82
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0542
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 1314.8253
Zero-point vibrational energy (Hartree): 0.180738
Internal energy at 0 K (Hartree): -349.901477
Internal energy at 298.15 K (Hartree): -349.89224
Enthalpy at 298.15 K (Hartree): -349.891295
Free energy at 298.15 K (Hartree): -349.935125
Heat capacity at 298.15 K (cal/mol K): 36.326
Atomization energy at 0 K (kcal/mol): -2056.505752777
Atomization energy at 298.15 K (kcal/mol): -2069.3747073491
Atomization enthalpy at 298.15 K (kcal/mol): -2081.228979868
Atomization free energy at 298.15 K (kcal/mol): -1915.2503393321