Molecule SMILES: CC#CC1C(C)C1C
Rotational constants A, B, C (GHz): 3.16698, 1.18947, 1.08627
Dipole moment mu (Debye): 0.2271
Isotropic polarizability alpha (Bohr^3): 84.96
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0568
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 1238.4522
Zero-point vibrational energy (Hartree): 0.174815
Internal energy at 0 K (Hartree): -311.844639
Internal energy at 298.15 K (Hartree): -311.834626
Enthalpy at 298.15 K (Hartree): -311.833682
Free energy at 298.15 K (Hartree): -311.881319
Heat capacity at 298.15 K (cal/mol K): 34.837
Atomization energy at 0 K (kcal/mol): -1924.687447183
Atomization energy at 298.15 K (kcal/mol): -1936.1802745181
Atomization enthalpy at 298.15 K (kcal/mol): -1947.44280605
Atomization free energy at 298.15 K (kcal/mol): -1794.4617594311