Molecule SMILES: CC1CC2CC1C2C#C
Rotational constants A, B, C (GHz): 3.20172, 1.2296, 1.09425
Dipole moment mu (Debye): 0.8651
Isotropic polarizability alpha (Bohr^3): 88.89
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0546
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 1206.9144
Zero-point vibrational energy (Hartree): 0.183612
Internal energy at 0 K (Hartree): -349.917471
Internal energy at 298.15 K (Hartree): -349.909222
Enthalpy at 298.15 K (Hartree): -349.908277
Free energy at 298.15 K (Hartree): -349.949801
Heat capacity at 298.15 K (cal/mol K): 33.469
Atomization energy at 0 K (kcal/mol): -2066.542131723
Atomization energy at 298.15 K (kcal/mol): -2080.0310651871
Atomization enthalpy at 298.15 K (kcal/mol): -2091.885337706
Atomization free energy at 298.15 K (kcal/mol): -1924.459661416