Molecule SMILES: OC1C2CCC1C2C#C
Rotational constants A, B, C (GHz): 2.97164, 1.34217, 1.15789
Dipole moment mu (Debye): 1.7692
Isotropic polarizability alpha (Bohr^3): 81.06
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.051
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1120.8519
Zero-point vibrational energy (Hartree): 0.160138
Internal energy at 0 K (Hartree): -385.845506
Internal energy at 298.15 K (Hartree): -385.837467
Enthalpy at 298.15 K (Hartree): -385.836523
Free energy at 298.15 K (Hartree): -385.87762
Heat capacity at 298.15 K (cal/mol K): 32.388
Atomization energy at 0 K (kcal/mol): -1885.050213689
Atomization energy at 298.15 K (kcal/mol): -1896.8931910461
Atomization enthalpy at 298.15 K (kcal/mol): -1907.562099064
Atomization free energy at 298.15 K (kcal/mol): -1755.9471395381