Molecule SMILES: CC1CC(C#C)C2CC12
Rotational constants A, B, C (GHz): 3.16076, 1.18195, 1.00381
Dipole moment mu (Debye): 0.9133
Isotropic polarizability alpha (Bohr^3): 87.89
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1263.4589
Zero-point vibrational energy (Hartree): 0.18302
Internal energy at 0 K (Hartree): -349.92883
Internal energy at 298.15 K (Hartree): -349.92015
Enthalpy at 298.15 K (Hartree): -349.919206
Free energy at 298.15 K (Hartree): -349.96184
Heat capacity at 298.15 K (cal/mol K): 34.453
Atomization energy at 0 K (kcal/mol): -2073.670006454
Atomization energy at 298.15 K (kcal/mol): -2086.8884835391
Atomization enthalpy at 298.15 K (kcal/mol): -2098.743383567
Atomization free energy at 298.15 K (kcal/mol): -1932.0142422671