Molecule SMILES: C#CCC1C2CC1C=C2
Rotational constants A, B, C (GHz): 4.01884, 1.06573, 1.00354
Dipole moment mu (Debye): 0.5962
Isotropic polarizability alpha (Bohr^3): 85.2
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1239.2447
Zero-point vibrational energy (Hartree): 0.159809
Internal energy at 0 K (Hartree): -348.682288
Internal energy at 298.15 K (Hartree): -348.674467
Enthalpy at 298.15 K (Hartree): -348.673523
Free energy at 298.15 K (Hartree): -348.714836
Heat capacity at 298.15 K (cal/mol K): 31.484
Atomization energy at 0 K (kcal/mol): -1919.3053024901
Atomization energy at 298.15 K (kcal/mol): -1931.2857043181
Atomization enthalpy at 298.15 K (kcal/mol): -1941.954612336
Atomization free energy at 298.15 K (kcal/mol): -1790.7305909171